4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid

C17H15ClN2O3S — CID 4505999

IUPAC4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc1C
InChIInChI=1S/C17H15ClN2O3S/c1-9-3-4-11(7-10(9)2)15(21)20-17(24)19-14-8-12(16(22)23)5-6-13(14)18/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,24)
InChIKeyLJFUHDPEQNSLMV-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.78
Rot. Bonds3

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

4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid (PubChem CID 4505999) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is 4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
PubChem CID4505999
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc1C
InChIInChI=1S/C17H15ClN2O3S/c1-9-3-4-11(7-10(9)2)15(21)20-17(24)19-14-8-12(16(22)23)5-6-13(14)18/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,24)
InChIKeyLJFUHDPEQNSLMV-UHFFFAOYSA-N
XLogP3.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1335803
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222
4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687353
4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506643
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 5183804
4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688493
3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 1328927
N-[(3,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 2278928
2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 28687511
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1048178
3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 1303806

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid (CID 4505999) is 4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid is Cc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc1C.
What is the InChIKey of 4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is LJFUHDPEQNSLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-9-3-4-11(7-10(9)2)15(21)20-17(24)19-14-8-12(16(22)23)5-6-13(14)18/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,24).
What are the key properties of 4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid?
4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 362.84 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 4505999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).