2-bromo-N-[methyl(phenyl)carbamothioyl]benzamide

C15H13BrN2OS — CID 4778331

IUPAC2-bromo-N-[methyl(phenyl)carbamothioyl]benzamide
SMILESCN(C(=S)NC(=O)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C15H13BrN2OS/c1-18(11-7-3-2-4-8-11)15(20)17-14(19)12-9-5-6-10-13(12)16/h2-10H,1H3,(H,17,19,20)
InChIKeyGCKAZRGLONUINY-UHFFFAOYSA-N
MW349.25 g/mol
LogP3.60
Rot. Bonds2

About 2-bromo-N-[methyl(phenyl)carbamothioyl]benzamide

2-bromo-N-[methyl(phenyl)carbamothioyl]benzamide (PubChem CID 4778331) has the molecular formula C15H13BrN2OS and a molecular weight of 349.25 g/mol. Its IUPAC name is 2-bromo-N-[methyl(phenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[methyl(phenyl)carbamothioyl]benzamide
PubChem CID4778331
Molecular FormulaC15H13BrN2OS
Molecular Weight349.25 g/mol
Exact Mass347.99
IUPAC Name2-bromo-N-[methyl(phenyl)carbamothioyl]benzamide
SMILESCN(C(=S)NC(=O)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C15H13BrN2OS/c1-18(11-7-3-2-4-8-11)15(20)17-14(19)12-9-5-6-10-13(12)16/h2-10H,1H3,(H,17,19,20)
InChIKeyGCKAZRGLONUINY-UHFFFAOYSA-N
XLogP3.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[methyl(phenyl)carbamothioyl]benzamide
CID 974411
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide
CID 46762157
2-bromo-N-(2,2-dimethylpropanethioyl)benzamide
CID 15122719
1-[(2-bromobenzoyl)amino]-1-methylthiourea
CID 22300807
2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide
CID 1303945
2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231502
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
2-(3-bromophenyl)-N-[(4-hydroxyphenyl)-methylcarbamothioyl]quinoline-4-carboxamide
CID 5213202
2-bromo-N-(2-methoxyethylcarbamothioyl)benzamide
CID 2239625
2-bromo-N-(butan-2-ylcarbamothioyl)benzamide
CID 17137468
4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
CID 1328259
N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide
CID 978368

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[methyl(phenyl)carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[methyl(phenyl)carbamothioyl]benzamide (CID 4778331) is 2-bromo-N-[methyl(phenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[methyl(phenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[methyl(phenyl)carbamothioyl]benzamide is CN(C(=S)NC(=O)c1ccccc1Br)c1ccccc1.
What is the InChIKey of 2-bromo-N-[methyl(phenyl)carbamothioyl]benzamide?
The InChIKey is GCKAZRGLONUINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS/c1-18(11-7-3-2-4-8-11)15(20)17-14(19)12-9-5-6-10-13(12)16/h2-10H,1H3,(H,17,19,20).
What are the key properties of 2-bromo-N-[methyl(phenyl)carbamothioyl]benzamide?
2-bromo-N-[methyl(phenyl)carbamothioyl]benzamide has a molecular weight of 349.25 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[methyl(phenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4778331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).