2-[(2-methoxybenzoyl)carbamothioylamino]benzoate

C16H13N2O4S- — CID 6945297

IUPAC2-[(2-methoxybenzoyl)carbamothioylamino]benzoate
SMILESCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C16H14N2O4S/c1-22-13-9-5-3-7-11(13)14(19)18-16(23)17-12-8-4-2-6-10(12)15(20)21/h2-9H,1H3,(H,20,21)(H2,17,18,19,23)/p-1
InChIKeyMCBBHNBWGYSRDL-UHFFFAOYSA-M
MW329.36 g/mol
LogP1.19
Rot. Bonds4

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

2-[(2-methoxybenzoyl)carbamothioylamino]benzoate (PubChem CID 6945297) has the molecular formula C16H13N2O4S- and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[(2-methoxybenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Name2-[(2-methoxybenzoyl)carbamothioylamino]benzoate
PubChem CID6945297
Molecular FormulaC16H13N2O4S-
Molecular Weight329.36 g/mol
Exact Mass329.06
IUPAC Name2-[(2-methoxybenzoyl)carbamothioylamino]benzoate
SMILESCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C16H14N2O4S/c1-22-13-9-5-3-7-11(13)14(19)18-16(23)17-12-8-4-2-6-10(12)15(20)21/h2-9H,1H3,(H,20,21)(H2,17,18,19,23)/p-1
InChIKeyMCBBHNBWGYSRDL-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'}

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Related Compounds

N-[(2-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 885156
N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 4930662
N-butyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 17149477
N-butan-2-yl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 17151357
N-[(2,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 883609
2-[(3-methoxybenzoyl)carbamothioylamino]benzoate
CID 6945257
2-[(4-fluorobenzoyl)carbamothioylamino]benzoate
CID 7381171
N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 959869
2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760837
2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4980698
1-(2,3-dimethylphenyl)-3-[(2-methoxybenzoyl)amino]thiourea
CID 7923403
2-methoxy-N-(2-prop-1-en-2-ylphenyl)benzamide
CID 175134678

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxybenzoyl)carbamothioylamino]benzoate?
The IUPAC name of 2-[(2-methoxybenzoyl)carbamothioylamino]benzoate (CID 6945297) is 2-[(2-methoxybenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for 2-[(2-methoxybenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for 2-[(2-methoxybenzoyl)carbamothioylamino]benzoate is COc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[(2-methoxybenzoyl)carbamothioylamino]benzoate?
The InChIKey is MCBBHNBWGYSRDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14N2O4S/c1-22-13-9-5-3-7-11(13)14(19)18-16(23)17-12-8-4-2-6-10(12)15(20)21/h2-9H,1H3,(H,20,21)(H2,17,18,19,23)/p-1.
What are the key properties of 2-[(2-methoxybenzoyl)carbamothioylamino]benzoate?
2-[(2-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-[(2-methoxybenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 6945297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).