3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide

C15H12BrClN2OS — CID 54791604

IUPAC3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide
SMILESO=C(NC(=S)NCc1ccccc1Cl)c1cccc(Br)c1
InChIInChI=1S/C15H12BrClN2OS/c16-12-6-3-5-10(8-12)14(20)19-15(21)18-9-11-4-1-2-7-13(11)17/h1-8H,9H2,(H2,18,19,20,21)
InChIKeyJQBHQUQDOFOAMD-UHFFFAOYSA-N
MW383.70 g/mol
LogP3.91
Rot. Bonds3

About 3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide

3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide (PubChem CID 54791604) has the molecular formula C15H12BrClN2OS and a molecular weight of 383.70 g/mol. Its IUPAC name is 3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide
PubChem CID54791604
Molecular FormulaC15H12BrClN2OS
Molecular Weight383.70 g/mol
Exact Mass381.95
IUPAC Name3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide
SMILESO=C(NC(=S)NCc1ccccc1Cl)c1cccc(Br)c1
InChIInChI=1S/C15H12BrClN2OS/c16-12-6-3-5-10(8-12)14(20)19-15(21)18-9-11-4-1-2-7-13(11)17/h1-8H,9H2,(H2,18,19,20,21)
InChIKeyJQBHQUQDOFOAMD-UHFFFAOYSA-N
XLogP3.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.70
LogP ≤ 53.91
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

methyl 3-[(2-chlorophenyl)methylcarbamothioylcarbamoyl]benzoate
CID 17194463
N-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide
CID 17194426
3-bromo-N-(propylcarbamothioyl)benzamide
CID 54791594
3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide
CID 54791822
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate
CID 46618829
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-bromobenzoate
CID 7959943
N-[(2-chlorophenyl)methylcarbamothioyl]furan-2-carboxamide
CID 17194361
3-bromo-N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]benzamide
CID 3260684
N-benzoyl-3-bromobenzamide
CID 118577200
3-(3-bromophenyl)-N-[(2-chlorophenyl)methyl]propanamide
CID 43011216
3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide
CID 46762717
4-bromo-N-[(2-chlorophenyl)methyl]-3-hydroxybenzamide
CID 103830389

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide (CID 54791604) is 3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide is O=C(NC(=S)NCc1ccccc1Cl)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide?
The InChIKey is JQBHQUQDOFOAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2OS/c16-12-6-3-5-10(8-12)14(20)19-15(21)18-9-11-4-1-2-7-13(11)17/h1-8H,9H2,(H2,18,19,20,21).
What are the key properties of 3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide?
3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide has a molecular weight of 383.70 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide is sourced from PubChem (CID 54791604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).