4-(phenylcarbamothioylamino)benzoic acid

C14H12N2O2S — CID 701031

IUPAC4-(phenylcarbamothioylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H12N2O2S/c17-13(18)10-6-8-12(9-7-10)16-14(19)15-11-4-2-1-3-5-11/h1-9H,(H,17,18)(H2,15,16,19)
InChIKeyYZKFAIKNFGGKER-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.19
Rot. Bonds3

About 4-(phenylcarbamothioylamino)benzoic acid

4-(phenylcarbamothioylamino)benzoic acid (PubChem CID 701031) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-(phenylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name4-(phenylcarbamothioylamino)benzoic acid
PubChem CID701031
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name4-(phenylcarbamothioylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H12N2O2S/c17-13(18)10-6-8-12(9-7-10)16-14(19)15-11-4-2-1-3-5-11/h1-9H,(H,17,18)(H2,15,16,19)
InChIKeyYZKFAIKNFGGKER-UHFFFAOYSA-N
XLogP3.19
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(phenylcarbamothioylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(phenylcarbamothioylamino)benzoic acid?
The IUPAC name of 4-(phenylcarbamothioylamino)benzoic acid (CID 701031) is 4-(phenylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 4-(phenylcarbamothioylamino)benzoic acid?
The canonical SMILES for 4-(phenylcarbamothioylamino)benzoic acid is O=C(O)c1ccc(NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 4-(phenylcarbamothioylamino)benzoic acid?
The InChIKey is YZKFAIKNFGGKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c17-13(18)10-6-8-12(9-7-10)16-14(19)15-11-4-2-1-3-5-11/h1-9H,(H,17,18)(H2,15,16,19).
What are the key properties of 4-(phenylcarbamothioylamino)benzoic acid?
4-(phenylcarbamothioylamino)benzoic acid has a molecular weight of 272.33 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 701031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).