3-chloro-N-(2-phenylethylcarbamothioyl)benzamide

C16H15ClN2OS — CID 892922

IUPAC3-chloro-N-(2-phenylethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C16H15ClN2OS/c17-14-8-4-7-13(11-14)15(20)19-16(21)18-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,18,19,20,21)
InChIKeyBUISPSYLHRYOOT-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.19
Rot. Bonds4

About 3-chloro-N-(2-phenylethylcarbamothioyl)benzamide

3-chloro-N-(2-phenylethylcarbamothioyl)benzamide (PubChem CID 892922) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-chloro-N-(2-phenylethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(2-phenylethylcarbamothioyl)benzamide
PubChem CID892922
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name3-chloro-N-(2-phenylethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C16H15ClN2OS/c17-14-8-4-7-13(11-14)15(20)19-16(21)18-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,18,19,20,21)
InChIKeyBUISPSYLHRYOOT-UHFFFAOYSA-N
XLogP3.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.19
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-Chloro-N-[(4-methyl-1-piperazinyl)carbothioyl]benzamide
CID 822765
[3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-chlorophenyl)methanone
CID 899020
3-chloro-N-(2-phenylethyl)benzamide
CID 835434
N-[(4-fluorobenzyl)carbamothioyl]benzamide
CID 805345
N-(benzylcarbamothioyl)benzamide
CID 700976
N-(azepane-1-carbothioyl)-2-chlorobenzamide
CID 732342
N'-(4-chlorobenzoyl)-N-cyclohexyl-N-methylthiourea
CID 1226749
3-chloro-N-{[(1-phenylethyl)amino]carbonyl}benzamide
CID 2893401
N-[benzyl(methyl)carbamothioyl]benzamide
CID 3742197

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-phenylethylcarbamothioyl)benzamide?
The IUPAC name of 3-chloro-N-(2-phenylethylcarbamothioyl)benzamide (CID 892922) is 3-chloro-N-(2-phenylethylcarbamothioyl)benzamide.
What is the SMILES notation for 3-chloro-N-(2-phenylethylcarbamothioyl)benzamide?
The canonical SMILES for 3-chloro-N-(2-phenylethylcarbamothioyl)benzamide is O=C(NC(=S)NCCc1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-phenylethylcarbamothioyl)benzamide?
The InChIKey is BUISPSYLHRYOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c17-14-8-4-7-13(11-14)15(20)19-16(21)18-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,18,19,20,21).
What are the key properties of 3-chloro-N-(2-phenylethylcarbamothioyl)benzamide?
3-chloro-N-(2-phenylethylcarbamothioyl)benzamide has a molecular weight of 318.83 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-phenylethylcarbamothioyl)benzamide is sourced from PubChem (CID 892922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).