N-(benzylcarbamothioyl)-2-bromobenzamide

C15H13BrN2OS — CID 694357

IUPACN-(benzylcarbamothioyl)-2-bromobenzamide
SMILESO=C(NC(=S)NCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C15H13BrN2OS/c16-13-9-5-4-8-12(13)14(19)18-15(20)17-10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,17,18,19,20)
InChIKeyABNZTFQQTSWZMD-UHFFFAOYSA-N
MW349.25 g/mol
LogP3.25
Rot. Bonds3

About N-(benzylcarbamothioyl)-2-bromobenzamide

N-(benzylcarbamothioyl)-2-bromobenzamide (PubChem CID 694357) has the molecular formula C15H13BrN2OS and a molecular weight of 349.25 g/mol. Its IUPAC name is N-(benzylcarbamothioyl)-2-bromobenzamide.

Molecular Properties

Compound NameN-(benzylcarbamothioyl)-2-bromobenzamide
PubChem CID694357
Molecular FormulaC15H13BrN2OS
Molecular Weight349.25 g/mol
Exact Mass347.99
IUPAC NameN-(benzylcarbamothioyl)-2-bromobenzamide
SMILESO=C(NC(=S)NCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C15H13BrN2OS/c16-13-9-5-4-8-12(13)14(19)18-15(20)17-10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,17,18,19,20)
InChIKeyABNZTFQQTSWZMD-UHFFFAOYSA-N
XLogP3.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 53.25
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
2-Bromo-N-methylbenzamide
CID 264945
N-[(2-phenylethylamino)-sulfanylidenemethyl]benzamide
CID 692092
N-benzyl-2-bromobenzamide
CID 687458
2-bromo-N-(2-phenylethyl)benzamide
CID 673840
N-[(4-fluorobenzyl)carbamothioyl]benzamide
CID 805345
N-(benzylcarbamothioyl)benzamide
CID 700976
4-Bromo-N-(4-methyl-piperazine-1-carbothioyl)-benzamide
CID 949265
N-[benzyl(methyl)carbamothioyl]benzamide
CID 3742197
2-bromo-N-(1-phenylethylcarbamothioyl)benzamide
CID 2947296
2-bromo-N-[(4-methylphenyl)methyl]benzamide
CID 710568

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamothioyl)-2-bromobenzamide?
The IUPAC name of N-(benzylcarbamothioyl)-2-bromobenzamide (CID 694357) is N-(benzylcarbamothioyl)-2-bromobenzamide.
What is the SMILES notation for N-(benzylcarbamothioyl)-2-bromobenzamide?
The canonical SMILES for N-(benzylcarbamothioyl)-2-bromobenzamide is O=C(NC(=S)NCc1ccccc1)c1ccccc1Br.
What is the InChIKey of N-(benzylcarbamothioyl)-2-bromobenzamide?
The InChIKey is ABNZTFQQTSWZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS/c16-13-9-5-4-8-12(13)14(19)18-15(20)17-10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,17,18,19,20).
What are the key properties of N-(benzylcarbamothioyl)-2-bromobenzamide?
N-(benzylcarbamothioyl)-2-bromobenzamide has a molecular weight of 349.25 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamothioyl)-2-bromobenzamide is sourced from PubChem (CID 694357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).