2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide

C18H18N2OS — CID 51168797

IUPAC2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
SMILESN#Cc1ccc(CSCC(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C18H18N2OS/c19-12-16-6-8-17(9-7-16)13-22-14-18(21)20-11-10-15-4-2-1-3-5-15/h1-9H,10-11,13-14H2,(H,20,21)
InChIKeyHOCVVOOUMDMTIE-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.15
Rot. Bonds7

About 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide

2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 51168797) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID51168797
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
SMILESN#Cc1ccc(CSCC(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C18H18N2OS/c19-12-16-6-8-17(9-7-16)13-22-14-18(21)20-11-10-15-4-2-1-3-5-15/h1-9H,10-11,13-14H2,(H,20,21)
InChIKeyHOCVVOOUMDMTIE-UHFFFAOYSA-N
XLogP3.15
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 55753204
2-[(4-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 5152285
N-[3-[benzyl(methyl)amino]propyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide
CID 55738018
2-[(4-cyanophenyl)methylsulfanyl]-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 55766106
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 55919381
3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid
CID 19926322
N-(2-phenylethyl)-2-(2-phenylethylsulfanyl)acetamide
CID 118398418
2-(4-cyanophenyl)ethylcarbamic acid
CID 67243316
2-[(3-bromophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 30560974
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid
CID 84554828
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 55741154

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide (CID 51168797) is 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide is N#Cc1ccc(CSCC(=O)NCCc2ccccc2)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is HOCVVOOUMDMTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c19-12-16-6-8-17(9-7-16)13-22-14-18(21)20-11-10-15-4-2-1-3-5-15/h1-9H,10-11,13-14H2,(H,20,21).
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide?
2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 310.42 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 51168797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).