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

C15H12N2O4S — CID 110193653

IUPAC2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C15H12N2O4S/c18-13(19)9-5-7-10(8-6-9)16-15(22)17-12-4-2-1-3-11(12)14(20)21/h1-8H,(H,18,19)(H,20,21)(H2,16,17,22)
InChIKeyMVVRKVUUTVYSDZ-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.89
Rot. Bonds4

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

2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid (PubChem CID 110193653) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid
PubChem CID110193653
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C15H12N2O4S/c18-13(19)9-5-7-10(8-6-9)16-15(22)17-12-4-2-1-3-11(12)14(20)21/h1-8H,(H,18,19)(H,20,21)(H2,16,17,22)
InChIKeyMVVRKVUUTVYSDZ-UHFFFAOYSA-N
XLogP2.89
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-carboxyphenyl)hydrazinyl]benzoic acid
CID 90769809
2-[(3-chlorophenyl)carbamothioylamino]benzoic acid
CID 91687128
1-[2-(4-chlorobenzoyl)phenyl]-3-phenylthiourea
CID 1235704
4-[(2-acetamidobenzoyl)amino]benzoic acid
CID 3729274
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 4505501
N,N-dimethyl-2-(phenylcarbamothioylamino)benzamide
CID 4942406
2-[(4-fluorophenyl)carbamothioylamino]benzamide
CID 969266
4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
CID 1328259
2-(prop-2-enylcarbamothioylamino)benzoic acid
CID 71353597
4-[(4-phenylphenyl)carbamothioyl]benzoic acid
CID 154992313
ethane;4-(methylcarbamothioylamino)benzoic acid
CID 143850051

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid (CID 110193653) is 2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid is O=C(O)c1ccc(NC(=S)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid?
The InChIKey is MVVRKVUUTVYSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c18-13(19)9-5-7-10(8-6-9)16-15(22)17-12-4-2-1-3-11(12)14(20)21/h1-8H,(H,18,19)(H,20,21)(H2,16,17,22).
What are the key properties of 2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid?
2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid has a molecular weight of 316.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 110193653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).