2-[(3-chlorophenyl)carbamothioylamino]benzoic acid

C14H11ClN2O2S — CID 91687128

IUPAC2-[(3-chlorophenyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C14H11ClN2O2S/c15-9-4-3-5-10(8-9)16-14(20)17-12-7-2-1-6-11(12)13(18)19/h1-8H,(H,18,19)(H2,16,17,20)
InChIKeyPMCFKCWWXOKYBI-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.85
Rot. Bonds3

About 2-[(3-chlorophenyl)carbamothioylamino]benzoic acid

2-[(3-chlorophenyl)carbamothioylamino]benzoic acid (PubChem CID 91687128) has the molecular formula C14H11ClN2O2S and a molecular weight of 306.77 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)carbamothioylamino]benzoic acid
PubChem CID91687128
Molecular FormulaC14H11ClN2O2S
Molecular Weight306.77 g/mol
Exact Mass306.02
IUPAC Name2-[(3-chlorophenyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C14H11ClN2O2S/c15-9-4-3-5-10(8-9)16-14(20)17-12-7-2-1-6-11(12)13(18)19/h1-8H,(H,18,19)(H2,16,17,20)
InChIKeyPMCFKCWWXOKYBI-UHFFFAOYSA-N
XLogP3.85
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(3-chlorophenyl)carbamothioylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 155517349
2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid
CID 110193653
1-[2-(4-chlorobenzoyl)phenyl]-3-phenylthiourea
CID 1235704
1-(3-chlorophenyl)-3-(2-methoxyphenyl)thiourea
CID 976876
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 976499
1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea
CID 4120115
4-[(3-chlorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxylic acid
CID 19343563
1-(3-chloroanilino)-3-phenylthiourea
CID 57269014
1-(3-acetylphenyl)-3-(2-benzoylphenyl)thiourea
CID 19648824
2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide
CID 3658903
N-[(3-chlorophenyl)carbamothioyl]-2-phenylacetamide
CID 916501
2-[[3-[(3-chlorophenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 10296361

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-[(3-chlorophenyl)carbamothioylamino]benzoic acid (CID 91687128) is 2-[(3-chlorophenyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-[(3-chlorophenyl)carbamothioylamino]benzoic acid is O=C(O)c1ccccc1NC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)carbamothioylamino]benzoic acid?
The InChIKey is PMCFKCWWXOKYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2S/c15-9-4-3-5-10(8-9)16-14(20)17-12-7-2-1-6-11(12)13(18)19/h1-8H,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(3-chlorophenyl)carbamothioylamino]benzoic acid?
2-[(3-chlorophenyl)carbamothioylamino]benzoic acid has a molecular weight of 306.77 g/mol, XLogP of 3.85, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 91687128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).