2-bromo-N-(1-phenylethylcarbamothioyl)benzamide

C16H15BrN2OS — CID 2947296

IUPAC2-bromo-N-(1-phenylethylcarbamothioyl)benzamide
SMILESCC(NC(=S)NC(=O)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C16H15BrN2OS/c1-11(12-7-3-2-4-8-12)18-16(21)19-15(20)13-9-5-6-10-14(13)17/h2-11H,1H3,(H2,18,19,20,21)
InChIKeyASIHNZDOPLJBGC-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.81
Rot. Bonds3

About 2-bromo-N-(1-phenylethylcarbamothioyl)benzamide

2-bromo-N-(1-phenylethylcarbamothioyl)benzamide (PubChem CID 2947296) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-bromo-N-(1-phenylethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(1-phenylethylcarbamothioyl)benzamide
PubChem CID2947296
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name2-bromo-N-(1-phenylethylcarbamothioyl)benzamide
SMILESCC(NC(=S)NC(=O)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C16H15BrN2OS/c1-11(12-7-3-2-4-8-12)18-16(21)19-15(20)13-9-5-6-10-14(13)17/h2-11H,1H3,(H2,18,19,20,21)
InChIKeyASIHNZDOPLJBGC-UHFFFAOYSA-N
XLogP3.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzamide, N-[(cyclohexylamino)thioxomethyl]-
CID 895546
N-(benzylcarbamothioyl)-2-methylbenzamide
CID 854364
N-[(2-phenylethylamino)-sulfanylidenemethyl]benzamide
CID 692092
2-bromo-N-(2-phenylethyl)benzamide
CID 673840
N-(benzylcarbamothioyl)benzamide
CID 700976
4-Bromo-N-(4-methyl-piperazine-1-carbothioyl)-benzamide
CID 949265
N-[cyclohexyl(methyl)carbamothioyl]benzamide
CID 1792233
N-[benzyl(methyl)carbamothioyl]benzamide
CID 3742197
2-bromo-N-[(4-methyl-1-piperidinyl)carbonothioyl]benzamide
CID 797401
4-phenyl-N-(propan-2-ylcarbamothioyl)benzamide
CID 974402
N-(2-bromobenzoyl)-N'-[2-(1-cyclohexen-1-yl)ethyl]thiourea
CID 1014343
2-bromo-N-[cyclohexyl(methyl)carbamothioyl]benzamide
CID 1226755

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-phenylethylcarbamothioyl)benzamide?
The IUPAC name of 2-bromo-N-(1-phenylethylcarbamothioyl)benzamide (CID 2947296) is 2-bromo-N-(1-phenylethylcarbamothioyl)benzamide.
What is the SMILES notation for 2-bromo-N-(1-phenylethylcarbamothioyl)benzamide?
The canonical SMILES for 2-bromo-N-(1-phenylethylcarbamothioyl)benzamide is CC(NC(=S)NC(=O)c1ccccc1Br)c1ccccc1.
What is the InChIKey of 2-bromo-N-(1-phenylethylcarbamothioyl)benzamide?
The InChIKey is ASIHNZDOPLJBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c1-11(12-7-3-2-4-8-12)18-16(21)19-15(20)13-9-5-6-10-14(13)17/h2-11H,1H3,(H2,18,19,20,21).
What are the key properties of 2-bromo-N-(1-phenylethylcarbamothioyl)benzamide?
2-bromo-N-(1-phenylethylcarbamothioyl)benzamide has a molecular weight of 363.28 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-phenylethylcarbamothioyl)benzamide is sourced from PubChem (CID 2947296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).