2-[(4-carbamoylphenyl)carbamothioyl]benzoic acid

C15H12N2O3S — CID 154992324

IUPAC2-[(4-carbamoylphenyl)carbamothioyl]benzoic acid
SMILESNC(=O)c1ccc(NC(=S)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C15H12N2O3S/c16-13(18)9-5-7-10(8-6-9)17-14(21)11-3-1-2-4-12(11)15(19)20/h1-8H,(H2,16,18)(H,17,21)(H,19,20)
InChIKeyKJOJGPUUBZZHTE-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.27
Rot. Bonds4

About 2-[(4-carbamoylphenyl)carbamothioyl]benzoic acid

2-[(4-carbamoylphenyl)carbamothioyl]benzoic acid (PubChem CID 154992324) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[(4-carbamoylphenyl)carbamothioyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-carbamoylphenyl)carbamothioyl]benzoic acid
PubChem CID154992324
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name2-[(4-carbamoylphenyl)carbamothioyl]benzoic acid
SMILESNC(=O)c1ccc(NC(=S)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C15H12N2O3S/c16-13(18)9-5-7-10(8-6-9)17-14(21)11-3-1-2-4-12(11)15(19)20/h1-8H,(H2,16,18)(H,17,21)(H,19,20)
InChIKeyKJOJGPUUBZZHTE-UHFFFAOYSA-N
XLogP2.27
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.27
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

benzene-1,2-diamine;2-carbamoylbenzoic acid
CID 175046115
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
benzamide;phenylurea
CID 143432016
N-(4-anilinophenyl)-4-carbamothioylbenzamide
CID 60559112
4-[(3-amino-3-sulfanylidenepropanoyl)amino]benzamide
CID 28942422
4-[(4-phenylphenyl)carbamothioyl]benzoic acid
CID 154992313
2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid
CID 110193653
4-[(2-phenylacetyl)carbamothioylamino]benzamide
CID 916512
CID 66717184
CID 66717184
1-N,4-N-bis(4-carbamoylphenyl)benzene-1,4-dicarboxamide
CID 1272826
phenylurea;thiourea
CID 160770333
phenyl N-(4-carbamoylphenyl)carbamate
CID 60631229

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoylphenyl)carbamothioyl]benzoic acid?
The IUPAC name of 2-[(4-carbamoylphenyl)carbamothioyl]benzoic acid (CID 154992324) is 2-[(4-carbamoylphenyl)carbamothioyl]benzoic acid.
What is the SMILES notation for 2-[(4-carbamoylphenyl)carbamothioyl]benzoic acid?
The canonical SMILES for 2-[(4-carbamoylphenyl)carbamothioyl]benzoic acid is NC(=O)c1ccc(NC(=S)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-carbamoylphenyl)carbamothioyl]benzoic acid?
The InChIKey is KJOJGPUUBZZHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c16-13(18)9-5-7-10(8-6-9)17-14(21)11-3-1-2-4-12(11)15(19)20/h1-8H,(H2,16,18)(H,17,21)(H,19,20).
What are the key properties of 2-[(4-carbamoylphenyl)carbamothioyl]benzoic acid?
2-[(4-carbamoylphenyl)carbamothioyl]benzoic acid has a molecular weight of 300.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoylphenyl)carbamothioyl]benzoic acid is sourced from PubChem (CID 154992324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).