3,5-Dimethylthio-2,6-diaminotoluene (CED0187230)

Record Information

Version

1.0

Creation Date

2016-05-19 02:58:36 UTC

Update Date

2026-08-25 12:29:25 UTC

Accession Number

CHEM009124

Identification

Common Name

3,5-Dimethylthio-2,6-diaminotoluene

Class

Small Molecule

Description

3,5-Dimethylthio-2,6-diaminotoluene (C9H14N2S2) is an organic compound with an average molecular weight of 214.35 g/mol. 3,5-Dimethylthio-2,6-diaminotoluene belongs to the toluenes, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified as a benzenoid. This substance has been identified in or released from two recorded sources: electrical and electronic equipment, specifically magnets and thin magnetic films.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethacure 300	MeSH

Chemical Formula

C₉H₁₄N₂S₂

Average Molecular Mass

214.350 g/mol

Monoisotopic Mass

214.060 g/mol

CAS Registry Number

104983-85-9

IUPAC Name

2-methyl-4,6-bis(methylsulfanyl)benzene-1,3-diamine

Traditional Name

2-methyl-4,6-bis(methylsulfanyl)benzene-1,3-diamine

SMILES

CSC1=CC(SC)=C(N)C(C)=C1N

InChI Identifier

InChI=1S/C9H14N2S2/c1-5-8(10)6(12-2)4-7(13-3)9(5)11/h4H,10-11H2,1-3H3

InChI Key

TXDBDYPHJXUHEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diaminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group exactly 2 amino groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Diaminotoluenes

Alternative Parents

Substituents

Diaminotoluene
Aryl thioether
Aniline or substituted anilines
Thiophenol ether
Alkylarylthioether
Sulfenyl compound
Thioether
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	1.11 g/L	ALOGPS
logP	1.5	ALOGPS
logP	2.09	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	4.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.04 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	66.02 m³·mol⁻¹	ChemAxon
Polarizability	23.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-0970000000-6344fb30c698d8b6854d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0930000000-5356d5dd09a6057b2de0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00xr-0900000000-c617ed66840059326857	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-2920000000-c7290ba11e3f31e3bd5f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-6bd95579c1d889cc84bd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9200000000-9fc4f92208f88d6478d8	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

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

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
527	Magnets	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Gastrotropin	P51161	Humans	Predicted (SEA)	13.1565
Click to view 3D structure	Dihydrofolate reductase	P0ABQ4	Escherichia coli (strain K12)	Predicted (SEA)	1351.54
Click to view 3D structure	Porphobilinogen deaminase	P08397	Humans	Predicted (SEA)	3.11397
Click to view 3D structure	Dihydrofolate reductase	P00374	Humans	Predicted (SEA)	3730.07
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	6529.84
Click to view 3D structure	DNA-3-methyladenine glycosylase 1	P05100	Escherichia coli (strain K12)	Predicted (SEA)	56.1293
Click to view 3D structure	Dihydrofolate reductase	Q920D2	Rattus norvegicus	Predicted (SEA)	2220.03
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	6106.57
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	7576.13
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	6321.75
Click to view 3D structure	Astrosclerin-3	A6YCJ1	Astrosclera willeyana	Predicted (SEA)	766.971
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	7666.75
Click to view 3D structure	Dihydrofolate reductase	Q9UUP5	Pneumocystis jirovecii	Predicted (SEA)	190.341
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	7685.59
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	7383.45
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	7512.06
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	6626.76
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	2282.07
Click to view 3D structure	Bifunctional dihydrofolate reductase-thymidylate synthase	Q07422	Toxoplasma gondii	Predicted (SEA)	3198.82
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	7510.35
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	6687.33
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	7535.88
Click to view 3D structure	Cyclin-dependent kinase 9	P50750	Humans	Predicted (SEA)	7470.49
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	7698.9
Click to view 3D structure	Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	Q9BHT9	Plasmodium berghei	Predicted (SEA)	5203.21