N,n-dimethyl-4,4-dithiophen-2-ylbut-3-en-2-amine (CED0243861)

Record Information

Version

1.0

Creation Date

2026-08-28 07:35:34 UTC

Update Date

2026-08-28 07:35:34 UTC

SynCED ID

CED0243861

Secondary Accession Numbers

CHEM288191

Identification

Common Name

N,n-dimethyl-4,4-dithiophen-2-ylbut-3-en-2-amine

Class

Small Molecule

Description

N,n-dimethyl-4,4-dithiophen-2-ylbut-3-en-2-amine is an organic compound with the chemical formula C14H17NS2 and an average molecular weight of 263.40 g/mol. N,n-dimethyl-4,4-dithiophen-2-ylbut-3-en-2-amine belongs to the heteroaromatic compounds, a class of organoheterocyclic compounds within the organic compounds. The substance has been identified in or released from three recorded sources. These include electrical and electronic equipment, specifically electric switches and electrically stimulated smoking devices, as well as food, food processing and cookware, where it is associated with food preservation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₁₇NS₂

Average Molecular Mass

Not Available

Monoisotopic Mass

263.080 g/mol

CAS Registry Number

524-84-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C=C(C1=CC=CS1)C2=CC=CS2)N(C)C

InChI Identifier

InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3

InChI Key

CANBGVXYBPOLRR-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0097-9350000000-fc35df79e2790a7e231c	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-eb3699f80a2cc7e020f6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02mi-5190000000-6f656e59823f5282b85f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00e9-5930000000-7eb41adf411706603dc9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-1090000000-21f8a7acdb410b40d26d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-2090000000-7cbf06b905ce5d2c4b39	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9110000000-f994489a4b0e93049dce	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-ffd3d21ee5fdcdcdcf3e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03fr-1590000000-f66cb82b7de0a1b6236c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053u-5900000000-4baede1f20694ecc671b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-eeb6392a367a558d5b85	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03xu-0390000000-2e4f2cdbdddb1b7020a4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06tf-1930000000-8901e6e2748e78ede967	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
563.0 Log mg/kg [320:1000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000517	Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.	Electrical & Electronic Equipment	PubChem
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000693	Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem

Pathways

1 pathwayPathway Source: PathBank

Dimethylthiambutene Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Chaperone protein dnaK	C3TRK2	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.26 Low confidence Statistical Significance 0.0038 Supporting Reference Compounds 1 E-value 29.2713
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.288 Low confidence Statistical Significance 0.0489 Supporting Reference Compounds 128 E-value 380.916
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.364 Statistical Significance 0.5698 Supporting Reference Compounds 1245 E-value 4435.62
Click to view 3D structure	Nitric oxide synthase 1	P29475	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.258 Low confidence Statistical Significance 0.0098 Supporting Reference Compounds 65 E-value 76.3701
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.364 Statistical Significance 0.0942 Supporting Reference Compounds 136 E-value 733.028
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.239 Low confidence Statistical Significance 0.2796 Supporting Reference Compounds 451 E-value 2176.98
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.239 Low confidence Statistical Significance 0.7093 Supporting Reference Compounds 1130 E-value 5522.23
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.364 Statistical Significance 0.1927 Supporting Reference Compounds 201 E-value 1500.47
Click to view 3D structure	Luciferin 4-monooxygenase	P08659	Photinus pyralis	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.319 Statistical Significance 0.1433 Supporting Reference Compounds 114 E-value 1115.5
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.239 Low confidence Statistical Significance 0.3921 Supporting Reference Compounds 593 E-value 3052.55
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.237 Low confidence Statistical Significance 0.398 Supporting Reference Compounds 506 E-value 3098.09
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.269 Low confidence Statistical Significance 0.1636 Supporting Reference Compounds 118 E-value 1273.85
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.239 Low confidence Statistical Significance 0.5736 Supporting Reference Compounds 823 E-value 4465.35
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.239 Low confidence Statistical Significance 0.553 Supporting Reference Compounds 686 E-value 4304.83
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.244 Low confidence Statistical Significance 0.3373 Supporting Reference Compounds 340 E-value 2626.24
Click to view 3D structure	Nitric oxide synthase 1	P29476	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.238 Low confidence Statistical Significance 0.0201 Supporting Reference Compounds 49 E-value 156.399
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.318 Statistical Significance 0.2048 Supporting Reference Compounds 167 E-value 1594.43
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.242 Low confidence Statistical Significance 0.8641 Supporting Reference Compounds 1498 E-value 6726.64
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P48999	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.341 Statistical Significance 9.10e-04 Supporting Reference Compounds 11 E-value 7.08428
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.263 Low confidence Statistical Significance 0.26 Supporting Reference Compounds 205 E-value 2024.31
Click to view 3D structure	Heat shock protein HSP 90-alpha	P07900	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.263 Low confidence Statistical Significance 0.1417 Supporting Reference Compounds 109 E-value 1102.89
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.242 Low confidence Statistical Significance 0.5244 Supporting Reference Compounds 527 E-value 4082.41
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.244 Low confidence Statistical Significance 0.5163 Supporting Reference Compounds 487 E-value 4019.43
Click to view 3D structure	Mitochondrial import inner membrane translocase subunit TIM23	P32897	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.269 Low confidence Statistical Significance 0.1535 Supporting Reference Compounds 75 E-value 1195.06
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.239 Low confidence Statistical Significance 0.5173 Supporting Reference Compounds 536 E-value 4027.53