4-[(2-bromobenzoyl)carbamothioylamino]benzoate

C15H10BrN2O3S- — CID 7316279

IUPAC4-[(2-bromobenzoyl)carbamothioylamino]benzoate
SMILESO=C([O-])c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C15H11BrN2O3S/c16-12-4-2-1-3-11(12)13(19)18-15(22)17-10-7-5-9(6-8-10)14(20)21/h1-8H,(H,20,21)(H2,17,18,19,22)/p-1
InChIKeyHZSUFIDCGARESS-UHFFFAOYSA-M
MW378.23 g/mol
LogP1.94
Rot. Bonds3

About 4-[(2-bromobenzoyl)carbamothioylamino]benzoate

4-[(2-bromobenzoyl)carbamothioylamino]benzoate (PubChem CID 7316279) has the molecular formula C15H10BrN2O3S- and a molecular weight of 378.23 g/mol. Its IUPAC name is 4-[(2-bromobenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Name4-[(2-bromobenzoyl)carbamothioylamino]benzoate
PubChem CID7316279
Molecular FormulaC15H10BrN2O3S-
Molecular Weight378.23 g/mol
Exact Mass376.96
IUPAC Name4-[(2-bromobenzoyl)carbamothioylamino]benzoate
SMILESO=C([O-])c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C15H11BrN2O3S/c16-12-4-2-1-3-11(12)13(19)18-15(22)17-10-7-5-9(6-8-10)14(20)21/h1-8H,(H,20,21)(H2,17,18,19,22)/p-1
InChIKeyHZSUFIDCGARESS-UHFFFAOYSA-M
XLogP1.94
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
CID 1328259
N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide
CID 978368
4-[(2-fluorobenzoyl)carbamothioylamino]benzoate
CID 7316472
2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231502
2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089790
2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43887932
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194261
2-bromo-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4939197
2-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 54788233
2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide
CID 22777335
2-bromo-N-(4-carbamothioylphenyl)benzamide
CID 24690668

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromobenzoyl)carbamothioylamino]benzoate?
The IUPAC name of 4-[(2-bromobenzoyl)carbamothioylamino]benzoate (CID 7316279) is 4-[(2-bromobenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for 4-[(2-bromobenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for 4-[(2-bromobenzoyl)carbamothioylamino]benzoate is O=C([O-])c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 4-[(2-bromobenzoyl)carbamothioylamino]benzoate?
The InChIKey is HZSUFIDCGARESS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11BrN2O3S/c16-12-4-2-1-3-11(12)13(19)18-15(22)17-10-7-5-9(6-8-10)14(20)21/h1-8H,(H,20,21)(H2,17,18,19,22)/p-1.
What are the key properties of 4-[(2-bromobenzoyl)carbamothioylamino]benzoate?
4-[(2-bromobenzoyl)carbamothioylamino]benzoate has a molecular weight of 378.23 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromobenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 7316279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).