4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid

C16H13ClN2O3S — CID 960741

IUPAC4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C16H13ClN2O3S/c1-9-2-4-10(5-3-9)14(20)19-16(23)18-13-8-11(15(21)22)6-7-12(13)17/h2-8H,1H3,(H,21,22)(H2,18,19,20,23)
InChIKeyBVKVCIKMBRRSLI-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.47
Rot. Bonds3

About 4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid

4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid (PubChem CID 960741) has the molecular formula C16H13ClN2O3S and a molecular weight of 348.81 g/mol. Its IUPAC name is 4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
PubChem CID960741
Molecular FormulaC16H13ClN2O3S
Molecular Weight348.81 g/mol
Exact Mass348.03
IUPAC Name4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C16H13ClN2O3S/c1-9-2-4-10(5-3-9)14(20)19-16(23)18-13-8-11(15(21)22)6-7-12(13)17/h2-8H,1H3,(H,21,22)(H2,18,19,20,23)
InChIKeyBVKVCIKMBRRSLI-UHFFFAOYSA-N
XLogP3.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-3-[(4-methylbenzoyl)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

4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222
4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506643
4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688493
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 1328927
3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 1303806
4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
CID 2294511
4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 4506647
5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid
CID 28686974
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 5183804
4-chloro-3-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235603

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid (CID 960741) is 4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid is Cc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc1.
What is the InChIKey of 4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is BVKVCIKMBRRSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S/c1-9-2-4-10(5-3-9)14(20)19-16(23)18-13-8-11(15(21)22)6-7-12(13)17/h2-8H,1H3,(H,21,22)(H2,18,19,20,23).
What are the key properties of 4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid?
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 348.81 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 960741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).