2-[(3-methoxybenzoyl)carbamothioylamino]benzoate

C16H13N2O4S- — CID 6945257

IUPAC2-[(3-methoxybenzoyl)carbamothioylamino]benzoate
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)[O-])c1
InChIInChI=1S/C16H14N2O4S/c1-22-11-6-4-5-10(9-11)14(19)18-16(23)17-13-8-3-2-7-12(13)15(20)21/h2-9H,1H3,(H,20,21)(H2,17,18,19,23)/p-1
InChIKeyGPDBSGNPGAINNF-UHFFFAOYSA-M
MW329.36 g/mol
LogP1.19
Rot. Bonds4

About 2-[(3-methoxybenzoyl)carbamothioylamino]benzoate

2-[(3-methoxybenzoyl)carbamothioylamino]benzoate (PubChem CID 6945257) has the molecular formula C16H13N2O4S- and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[(3-methoxybenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Name2-[(3-methoxybenzoyl)carbamothioylamino]benzoate
PubChem CID6945257
Molecular FormulaC16H13N2O4S-
Molecular Weight329.36 g/mol
Exact Mass329.06
IUPAC Name2-[(3-methoxybenzoyl)carbamothioylamino]benzoate
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)[O-])c1
InChIInChI=1S/C16H14N2O4S/c1-22-11-6-4-5-10(9-11)14(19)18-16(23)17-13-8-3-2-7-12(13)15(20)21/h2-9H,1H3,(H,20,21)(H2,17,18,19,23)/p-1
InChIKeyGPDBSGNPGAINNF-UHFFFAOYSA-M
XLogP1.19
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3-methoxybenzoyl)carbamothioylamino]benzoate 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

2-[(2-methoxybenzoyl)carbamothioylamino]benzoate
CID 6945297
methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
CID 4957681
N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide
CID 881943
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 4957748
2-[(4-fluorobenzoyl)carbamothioylamino]benzoate
CID 7381171
2-[(4-propoxybenzoyl)carbamothioylamino]benzoate
CID 2294416
methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17140602
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide
CID 17150095
N-[[2-[(3,5-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 1252841
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate
CID 7278917
N-(2-methoxyethyl)-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17150503
N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17134713

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxybenzoyl)carbamothioylamino]benzoate?
The IUPAC name of 2-[(3-methoxybenzoyl)carbamothioylamino]benzoate (CID 6945257) is 2-[(3-methoxybenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for 2-[(3-methoxybenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for 2-[(3-methoxybenzoyl)carbamothioylamino]benzoate is COc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)[O-])c1.
What is the InChIKey of 2-[(3-methoxybenzoyl)carbamothioylamino]benzoate?
The InChIKey is GPDBSGNPGAINNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14N2O4S/c1-22-11-6-4-5-10(9-11)14(19)18-16(23)17-13-8-3-2-7-12(13)15(20)21/h2-9H,1H3,(H,20,21)(H2,17,18,19,23)/p-1.
What are the key properties of 2-[(3-methoxybenzoyl)carbamothioylamino]benzoate?
2-[(3-methoxybenzoyl)carbamothioylamino]benzoate has a molecular weight of 329.36 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxybenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 6945257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).