2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide

C23H20BrN3O2S — CID 43887932

IUPAC2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(NC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1)c1ccccc1
InChIInChI=1S/C23H20BrN3O2S/c1-15(16-7-3-2-4-8-16)25-21(28)17-11-13-18(14-12-17)26-23(30)27-22(29)19-9-5-6-10-20(19)24/h2-15H,1H3,(H,25,28)(H2,26,27,29,30)
InChIKeyUVNBNXVMSJDTGO-UHFFFAOYSA-N
MW482.40 g/mol
LogP5.07
Rot. Bonds5

About 2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide

2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 43887932) has the molecular formula C23H20BrN3O2S and a molecular weight of 482.40 g/mol. Its IUPAC name is 2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID43887932
Molecular FormulaC23H20BrN3O2S
Molecular Weight482.40 g/mol
Exact Mass481.05
IUPAC Name2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(NC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1)c1ccccc1
InChIInChI=1S/C23H20BrN3O2S/c1-15(16-7-3-2-4-8-16)25-21(28)17-11-13-18(14-12-17)26-23(30)27-22(29)19-9-5-6-10-20(19)24/h2-15H,1H3,(H,25,28)(H2,26,27,29,30)
InChIKeyUVNBNXVMSJDTGO-UHFFFAOYSA-N
XLogP5.07
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide 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-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide
CID 1303945
4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
CID 1328259
N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide
CID 978368
3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 43887994
4-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 7316279
2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231502
4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43887960
N-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide
CID 43887903
2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194261
4-acetamido-N-(1-phenylethyl)benzamide
CID 2841785
4-benzamido-N-(1-phenylethyl)benzamide
CID 17153199
2-methyl-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43877997

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 43887932) is 2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide is CC(NC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1)c1ccccc1.
What is the InChIKey of 2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is UVNBNXVMSJDTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O2S/c1-15(16-7-3-2-4-8-16)25-21(28)17-11-13-18(14-12-17)26-23(30)27-22(29)19-9-5-6-10-20(19)24/h2-15H,1H3,(H,25,28)(H2,26,27,29,30).
What are the key properties of 2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide?
2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 482.40 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 43887932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).