N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide

C21H16BrN3O2S — CID 978368

IUPACN-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide
SMILESO=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1)c1ccccc1
InChIInChI=1S/C21H16BrN3O2S/c22-18-9-5-4-8-17(18)20(27)25-21(28)24-16-12-10-15(11-13-16)23-19(26)14-6-2-1-3-7-14/h1-13H,(H,23,26)(H2,24,25,27,28)
InChIKeyLCHPXHNBQHLJQL-UHFFFAOYSA-N
MW454.35 g/mol
LogP4.83
Rot. Bonds4

About N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide

N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide (PubChem CID 978368) has the molecular formula C21H16BrN3O2S and a molecular weight of 454.35 g/mol. Its IUPAC name is N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide
PubChem CID978368
Molecular FormulaC21H16BrN3O2S
Molecular Weight454.35 g/mol
Exact Mass453.01
IUPAC NameN-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide
SMILESO=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1)c1ccccc1
InChIInChI=1S/C21H16BrN3O2S/c22-18-9-5-4-8-17(18)20(27)25-21(28)24-16-12-10-15(11-13-16)23-19(26)14-6-2-1-3-7-14/h1-13H,(H,23,26)(H2,24,25,27,28)
InChIKeyLCHPXHNBQHLJQL-UHFFFAOYSA-N
XLogP4.83
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide 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

4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
CID 1328259
4-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 7316279
2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43887932
2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231502
2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089790
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348
2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194261
N-[(4-benzamidophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 17103692
N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17235775
2-bromo-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4939197
2-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 54788233

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide?
The IUPAC name of N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide (CID 978368) is N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide.
What is the SMILES notation for N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide?
The canonical SMILES for N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide is O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1)c1ccccc1.
What is the InChIKey of N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide?
The InChIKey is LCHPXHNBQHLJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2S/c22-18-9-5-4-8-17(18)20(27)25-21(28)24-16-12-10-15(11-13-16)23-19(26)14-6-2-1-3-7-14/h1-13H,(H,23,26)(H2,24,25,27,28).
What are the key properties of N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide?
N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide has a molecular weight of 454.35 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide is sourced from PubChem (CID 978368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).