2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid

C16H13ClN2O3S — CID 58190030

IUPAC2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1ccc(Cl)c(C(=O)NC(=S)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C16H13ClN2O3S/c1-9-6-7-12(17)11(8-9)14(20)19-16(23)18-13-5-3-2-4-10(13)15(21)22/h2-8H,1H3,(H,21,22)(H2,18,19,20,23)
InChIKeyMHOARJMWOHZKIR-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.47
Rot. Bonds3

About 2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid

2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid (PubChem CID 58190030) has the molecular formula C16H13ClN2O3S and a molecular weight of 348.81 g/mol. Its IUPAC name is 2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid
PubChem CID58190030
Molecular FormulaC16H13ClN2O3S
Molecular Weight348.81 g/mol
Exact Mass348.03
IUPAC Name2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1ccc(Cl)c(C(=O)NC(=S)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C16H13ClN2O3S/c1-9-6-7-12(17)11(8-9)14(20)19-16(23)18-13-5-3-2-4-10(13)15(21)22/h2-8H,1H3,(H,21,22)(H2,18,19,20,23)
InChIKeyMHOARJMWOHZKIR-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'}

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Related Compounds

2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504567
2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 4506814
5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3494401
2-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190152
N-[(2-carbamoylphenyl)carbamothioyl]-2-chloro-5-iodobenzamide
CID 1305548
N-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide
CID 924543
2,4-dimethyl-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 961010
2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 4505501
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylbenzamide
CID 885104
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741
2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 833963
2-[(3,5-dimethylbenzoyl)amino]benzoic acid
CID 16771715

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid (CID 58190030) is 2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid is Cc1ccc(Cl)c(C(=O)NC(=S)Nc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is MHOARJMWOHZKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S/c1-9-6-7-12(17)11(8-9)14(20)19-16(23)18-13-5-3-2-4-10(13)15(21)22/h2-8H,1H3,(H,21,22)(H2,18,19,20,23).
What are the key properties of 2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid?
2-[(2-chloro-5-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 2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 58190030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).