N-[(2-methyl-5-nitrophenyl)carbamothioyl]acetamide (CED0176202)

Record Information

Version

1.0

Creation Date

2016-06-03 12:28:42 UTC

Update Date

2026-08-17 22:34:34 UTC

Accession Number

CHEM044684

Identification

Common Name

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

Class

Small Molecule

Description

N-[(2-methyl-5-nitrophenyl)carbamothioyl]acetamide belongs to the n-phenylthioureas, a subclass of benzene and substituted derivatives within the organic compounds. This compound has the chemical formula C10H11N3O3S and an average molecular weight of 253.28 g/mol. It has been found in or released from drinking water and water supply, specifically drinking water. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

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

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	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	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	splash10-0udi-0190000000-77ec1dce683962e555dd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dl-0970000000-d7a055c80716cd8a9758	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udl-7900000000-77e85f234db99d90164c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1980000000-33bbb9104221217e8144	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfr-6920000000-b2171c96256e37fb1169	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9300000000-4f4adf1dec490d9951a0	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
951.0	Log mg/kg	[540:1700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	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	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	5.83869
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	193.845
Click to view 3D structure	Caspase-3	P42574	Humans	Predicted (SEA)	279.167
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	751.011
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	490.294
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	1113.09
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	293.102
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	750.856
Click to view 3D structure	Arylsulfatase	P51691	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	23.5883
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	154.064
Click to view 3D structure	Voltage-dependent L-type calcium channel subunit alpha-1C	Q13936	Humans	Predicted (SEA)	130.942
Click to view 3D structure	Estrogen sulfotransferase	Q95MF8	Sus scrofa	Predicted (SEA)	11.4438
Click to view 3D structure	Dual specificity protein phosphatase 3	P51452	Humans	Predicted (SEA)	361.999
Click to view 3D structure	3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	Humans	Predicted (SEA)	543.855
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	1580.18
Click to view 3D structure	Putative nitroreductase	Q4A0P1	Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)	Predicted (SEA)	11.2103
Click to view 3D structure	HTH-type transcriptional regulator ExsA	P26993	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	28.7264
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	1448.07
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	3917.22
Click to view 3D structure	Cyclin-dependent kinase 7	P50613	Humans	Predicted (SEA)	2349.88
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	725.088
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	5448.98
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	972.726
Click to view 3D structure	Type-1 angiotensin II receptor	P30556	Humans	Predicted (SEA)	920.1
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	3517.69