2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid

C21H16N2O3S — CID 4505501

IUPAC2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H16N2O3S/c24-19(16-12-10-15(11-13-16)14-6-2-1-3-7-14)23-21(27)22-18-9-5-4-8-17(18)20(25)26/h1-13H,(H,25,26)(H2,22,23,24,27)
InChIKeyJJLRBENPAWMXKP-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.18
Rot. Bonds4

About 2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid

2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid (PubChem CID 4505501) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
PubChem CID4505501
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H16N2O3S/c24-19(16-12-10-15(11-13-16)14-6-2-1-3-7-14)23-21(27)22-18-9-5-4-8-17(18)20(25)26/h1-13H,(H,25,26)(H2,22,23,24,27)
InChIKeyJJLRBENPAWMXKP-UHFFFAOYSA-N
XLogP4.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.18
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

5-iodo-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 5172277
N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 4949530
2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4945518
2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4507533
2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 1327370
N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 17149440
2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 833963
2-[(4-fluorobenzoyl)carbamothioylamino]benzamide
CID 2245625
3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 3280413
N-[[(2-methylbenzoyl)amino]carbamothioyl]-4-phenylbenzamide
CID 4659412
2-[(4-fluorobenzoyl)carbamothioylamino]benzoate
CID 7381171
methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178462

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid (CID 4505501) is 2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid is O=C(NC(=S)Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is JJLRBENPAWMXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c24-19(16-12-10-15(11-13-16)14-6-2-1-3-7-14)23-21(27)22-18-9-5-4-8-17(18)20(25)26/h1-13H,(H,25,26)(H2,22,23,24,27).
What are the key properties of 2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid?
2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 376.44 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 4505501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).