3-[(2-methylbenzoyl)carbamothioylamino]benzoic acid

C16H14N2O3S — CID 802890

IUPAC3-[(2-methylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H14N2O3S/c1-10-5-2-3-8-13(10)14(19)18-16(22)17-12-7-4-6-11(9-12)15(20)21/h2-9H,1H3,(H,20,21)(H2,17,18,19,22)
InChIKeyVTQWUSLUJJRITH-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.82
Rot. Bonds3

About 3-[(2-methylbenzoyl)carbamothioylamino]benzoic acid

3-[(2-methylbenzoyl)carbamothioylamino]benzoic acid (PubChem CID 802890) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-[(2-methylbenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[(2-methylbenzoyl)carbamothioylamino]benzoic acid
PubChem CID802890
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name3-[(2-methylbenzoyl)carbamothioylamino]benzoic acid
SMILESCc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H14N2O3S/c1-10-5-2-3-8-13(10)14(19)18-16(22)17-12-7-4-6-11(9-12)15(20)21/h2-9H,1H3,(H,20,21)(H2,17,18,19,22)
InChIKeyVTQWUSLUJJRITH-UHFFFAOYSA-N
XLogP2.82
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2-methylbenzoyl)carbamothioylamino]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 3-[(2-methylbenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3-[(2-methylbenzoyl)carbamothioylamino]benzoic acid (CID 802890) is 3-[(2-methylbenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[(2-methylbenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[(2-methylbenzoyl)carbamothioylamino]benzoic acid is Cc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-methylbenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is VTQWUSLUJJRITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-10-5-2-3-8-13(10)14(19)18-16(22)17-12-7-4-6-11(9-12)15(20)21/h2-9H,1H3,(H,20,21)(H2,17,18,19,22).
What are the key properties of 3-[(2-methylbenzoyl)carbamothioylamino]benzoic acid?
3-[(2-methylbenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 314.37 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylbenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 802890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).