4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid

C15H11BrN2O3S — CID 1328259

IUPAC4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
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)
InChIKeyHZSUFIDCGARESS-UHFFFAOYSA-N
MW379.24 g/mol
LogP3.27
Rot. Bonds3

About 4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid

4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 1328259) has the molecular formula C15H11BrN2O3S and a molecular weight of 379.24 g/mol. Its IUPAC name is 4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
PubChem CID1328259
Molecular FormulaC15H11BrN2O3S
Molecular Weight379.24 g/mol
Exact Mass377.97
IUPAC Name4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
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)
InChIKeyHZSUFIDCGARESS-UHFFFAOYSA-N
XLogP3.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide
CID 978368
4-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 7316279
2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231502
2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43887932
2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089790
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194261
4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2888800
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]benzoic acid?
The IUPAC name of 4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid (CID 1328259) is 4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid is O=C(O)c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is HZSUFIDCGARESS-UHFFFAOYSA-N. 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).
What are the key properties of 4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid?
4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 379.24 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 1328259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).