2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid

C17H15ClN2O3S — CID 28687379

IUPAC2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)c1
InChIInChI=1S/C17H15ClN2O3S/c1-9-5-10(2)7-11(6-9)15(21)20-17(24)19-12-3-4-14(18)13(8-12)16(22)23/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,24)
InChIKeyRMVBYNXOMBLBAQ-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.78
Rot. Bonds3

About 2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid

2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid (PubChem CID 28687379) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is 2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid
PubChem CID28687379
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)c1
InChIInChI=1S/C17H15ClN2O3S/c1-9-5-10(2)7-11(6-9)15(21)20-17(24)19-12-3-4-14(18)13(8-12)16(22)23/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,24)
InChIKeyRMVBYNXOMBLBAQ-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-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918711
N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918716
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918687
3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 918770
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 2206227
2-chloro-5-[(2,3-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 4506898
3,5-dichloro-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 17133786
methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
CID 918694
2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 22780569
2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506896
2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 28687511
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918692

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid (CID 28687379) is 2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid is Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)c1.
What is the InChIKey of 2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is RMVBYNXOMBLBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-9-5-10(2)7-11(6-9)15(21)20-17(24)19-12-3-4-14(18)13(8-12)16(22)23/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,24).
What are the key properties of 2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid?
2-chloro-5-[(3,5-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 2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 28687379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).