N-methyl-1-(methylthio)-2-nitrovinylamine (CED0183726)

Record Information

Version

1.0

Creation Date

2016-06-03 12:15:10 UTC

Update Date

2026-03-27 00:49:34 UTC

SynCED ID

CED0183726

Secondary Accession Numbers

CHEM044444

Identification

Common Name

N-methyl-1-(methylthio)-2-nitrovinylamine

Class

Small Molecule

Description

N-methyl-1-(methylthio)-2-nitrovinylamine (C4H8N2O2S) is an organic compound with an average molecular weight of 148.18 g/mol. N-methyl-1-(methylthio)-2-nitrovinylamine belongs to the organic nitro compounds, a subclass of allyl-type 1,3-dipolar organic compounds within the organic compounds. This substance has been found in or released from drinking water and water supply sources. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl[(e)-1-(methylsulphanyl)-2-nitroethenyl]amine	Generator

Chemical Formula

C₄H₈N₂O₂S

Average Molecular Mass

148.180 g/mol

Monoisotopic Mass

148.031 g/mol

CAS Registry Number

61832-41-5

IUPAC Name

methyl[(E)-1-(methylsulfanyl)-2-nitroethenyl]amine

Traditional Name

methyl[(E)-1-(methylsulfanyl)-2-nitroethenyl]amine

SMILES

[H]\C(=C(\NC)SC)N(=O)=O

InChI Identifier

InChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3/b4-3+

InChI Key

YQFHPXZGXNYYLD-ONEGZZNKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-nitro compounds. C-nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.

Kingdom

Organic compounds

Super Class

Organic 1,3-dipolar compounds

Class

Allyl-type 1,3-dipolar organic compounds

Sub Class

Organic nitro compounds

Direct Parent

C-nitro compounds

Alternative Parents

Substituents

C-nitro compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Secondary amine
Organic oxoazanium
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	2.6 g/L	ALOGPS
logP	0	ALOGPS
logP	0.91	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	1.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.85 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.75 m³·mol⁻¹	ChemAxon
Polarizability	13.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0002-0900000000-b05f0ba719f461531244	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ue9-3900000000-dceea517bb0f36250572	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fk9-9300000000-0cb08de8139fae19d377	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-3900000000-a0880ec60ed8a76cf334	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-8900000000-59c78a8e22e0c1c615cd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000t-9000000000-0ee84972fe205b07a815	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
240.0 Log mg/kg [140:430]	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
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available

Pathways

0 pathwaysPathway Source: PathBank

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	NH(3)-dependent NAD(+) synthetase	Q81RP3	Bacillus anthracis	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.17 Low confidence Statistical Significance 0.0538 Supporting Reference Compounds 1 E-value 418.984
Click to view 3D structure	3-isopropylmalate dehydrogenase	Q5SIY4	Thermus thermophilus	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.167 Low confidence Statistical Significance 2.60e-04 Supporting Reference Compounds 1 E-value 2.02408
Click to view 3D structure	Acetylcholine receptor subunit beta-like 2	P25162	Drosophila melanogaster	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.28 Low confidence Statistical Significance 0.0411 Supporting Reference Compounds 13 E-value 319.96
Click to view 3D structure	Neurotensin receptor type 1	P30989	Humans	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.19 Low confidence Statistical Significance 0.6292 Supporting Reference Compounds 44 E-value 4898.2
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	Prediction Confidence Score 0.16 Applicability Domain 0.173 Low confidence Statistical Significance 0.857 Supporting Reference Compounds 117 E-value 6671.99
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.16 Applicability Domain 0.173 Low confidence Statistical Significance 0.8997 Supporting Reference Compounds 226 E-value 7003.94
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.16 Applicability Domain 0.173 Low confidence Statistical Significance 0.9001 Supporting Reference Compounds 227 E-value 7007.52
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.182 Low confidence Statistical Significance 0.8629 Supporting Reference Compounds 117 E-value 6717.77
Click to view 3D structure	Catechol O-methyltransferase	P22734	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.174 Low confidence Statistical Significance 0.0756 Supporting Reference Compounds 15 E-value 588.54
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.19 Low confidence Statistical Significance 0.9859 Supporting Reference Compounds 1022 E-value 7675.23
Click to view 3D structure	Transitional endoplasmic reticulum ATPase	P55072	Humans	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.2 Low confidence Statistical Significance 0.4259 Supporting Reference Compounds 20 E-value 3315.36
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.16 Low confidence Statistical Significance 0.9271 Supporting Reference Compounds 205 E-value 7217.48
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.2 Low confidence Statistical Significance 0.9918 Supporting Reference Compounds 1301 E-value 7721.09
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.18 Low confidence Statistical Significance 0.9678 Supporting Reference Compounds 472 E-value 7534.4
Click to view 3D structure	G-protein coupled receptor 35	Q9HC97	Humans	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.174 Low confidence Statistical Significance 0.9368 Supporting Reference Compounds 115 E-value 7292.99
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.18 Low confidence Statistical Significance 0.9575 Supporting Reference Compounds 407 E-value 7453.75
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.149 Applicability Domain 0.17 Low confidence Statistical Significance 0.9571 Supporting Reference Compounds 296 E-value 7451.34
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.149 Applicability Domain 0.159 Low confidence Statistical Significance 0.9823 Supporting Reference Compounds 425 E-value 7647.52
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.148 Applicability Domain 0.18 Low confidence Statistical Significance 0.9606 Supporting Reference Compounds 372 E-value 7478.43
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.148 Applicability Domain 0.18 Low confidence Statistical Significance 0.9525 Supporting Reference Compounds 332 E-value 7415.22
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.176 Low confidence Statistical Significance 0.0136 Supporting Reference Compounds 1 E-value 105.719
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.2 Low confidence Statistical Significance 0.7258 Supporting Reference Compounds 166 E-value 5650.22
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.288 Low confidence Statistical Significance 0.9133 Supporting Reference Compounds 406 E-value 7109.97
Click to view 3D structure	Toll-like receptor 9	Q9NR96	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.182 Low confidence Statistical Significance 0.6939 Supporting Reference Compounds 111 E-value 5402.19
Click to view 3D structure	Catechol O-methyltransferase	Q99028	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.171 Low confidence Statistical Significance 0.0065 Supporting Reference Compounds 2 E-value 50.602