ContaminantDB: N-[(2-methyl-5-nitrophenyl)carbamothioyl]acetamide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:28:42 UTC

Update Date

2016-11-09 01:23:11 UTC

Accession Number

CHEM044684

Identification

Common Name

N-[(2-methyl-5-nitrophenyl)carbamothioyl]acetamide

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₀H₁₁N₃O₃S

Average Molecular Mass

253.280 g/mol

Monoisotopic Mass

253.052 g/mol

CAS Registry Number

72621-59-1

IUPAC Name

1-{[(2-methyl-5-nitrophenyl)thio(carbonoimidyl)]imino}ethan-1-ol

Traditional Name

1-{[(2-methyl-5-nitrophenyl)thio(carbonoimidyl)]imino}ethanol

SMILES

CC(O)=NC(S)=NC1=C(C)C=CC(=C1)N(=O)=O

InChI Identifier

InChI=1S/C10H11N3O3S/c1-6-3-4-8(13(15)16)5-9(6)12-10(17)11-7(2)14/h3-5H,1-2H3,(H2,11,12,14,17)

InChI Key

CDPXNPNSPNMGCJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl-phenylthioureas. These are thiourea derivatives where one nitrogen atom of the urea group is linked to a phenyl group and the other is acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylthioureas

Direct Parent

N-acyl-phenylthioureas

Alternative Parents

Substituents

N-acyl-phenylthiourea
Nitrobenzene
Nitrotoluene
Nitroaromatic compound
Toluene
Acetamide
C-nitro compound
Thiourea
Organic nitro compound
Carboxylic acid derivative
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.064 g/L	ALOGPS
logP	2.59	ALOGPS
logP	2.99	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.7	ChemAxon
pKa (Strongest Basic)	-0.015	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.77 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.93 m³·mol⁻¹	ChemAxon
Polarizability	24.43 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0190000000-77ec1dce683962e555dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-0970000000-d7a055c80716cd8a9758	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-7900000000-77e85f234db99d90164c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1980000000-33bbb9104221217e8144	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-6920000000-b2171c96256e37fb1169	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9300000000-4f4adf1dec490d9951a0	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

1546295

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

N-[(2-methyl-5-nitrophenyl)carbamothioyl]acetamide (CHEM044684)

Structure for CHEM044684: N-[(2-methyl-5-nitrophenyl)carbamothioyl]acetamide