3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid

C16H14N2O4S — CID 802596

IUPAC3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H14N2O4S/c1-22-13-7-5-10(6-8-13)14(19)18-16(23)17-12-4-2-3-11(9-12)15(20)21/h2-9H,1H3,(H,20,21)(H2,17,18,19,23)
InChIKeyXJBPCONFEIGMOX-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.52
Rot. Bonds4

About 3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid

3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 802596) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID802596
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H14N2O4S/c1-22-13-7-5-10(6-8-13)14(19)18-16(23)17-12-4-2-3-11(9-12)15(20)21/h2-9H,1H3,(H,20,21)(H2,17,18,19,23)
InChIKeyXJBPCONFEIGMOX-UHFFFAOYSA-N
XLogP2.52
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(4-methoxybenzoyl)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

Related Compounds

3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219248
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 1209253
N-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 801924
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 23099208
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1367341
3-methoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 882848
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 6980482
3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 1326744
N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide
CID 2897228

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid (CID 802596) is 3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid is COc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is XJBPCONFEIGMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-22-13-7-5-10(6-8-13)14(19)18-16(23)17-12-4-2-3-11(9-12)15(20)21/h2-9H,1H3,(H,20,21)(H2,17,18,19,23).
What are the key properties of 3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid?
3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 330.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 802596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).