4-[methyl(2-phenylsulfanylethyl)amino]benzonitrile

C16H16N2S — CID 79222499

IUPAC4-[methyl(2-phenylsulfanylethyl)amino]benzonitrile
SMILESCN(CCSc1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C16H16N2S/c1-18(15-9-7-14(13-17)8-10-15)11-12-19-16-5-3-2-4-6-16/h2-10H,11-12H2,1H3
InChIKeyJVELKIGKOSSCKW-UHFFFAOYSA-N
MW268.39 g/mol
LogP3.79
Rot. Bonds5

About 4-[methyl(2-phenylsulfanylethyl)amino]benzonitrile

4-[methyl(2-phenylsulfanylethyl)amino]benzonitrile (PubChem CID 79222499) has the molecular formula C16H16N2S and a molecular weight of 268.39 g/mol. Its IUPAC name is 4-[methyl(2-phenylsulfanylethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-[methyl(2-phenylsulfanylethyl)amino]benzonitrile
PubChem CID79222499
Molecular FormulaC16H16N2S
Molecular Weight268.39 g/mol
Exact Mass268.10
IUPAC Name4-[methyl(2-phenylsulfanylethyl)amino]benzonitrile
SMILESCN(CCSc1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C16H16N2S/c1-18(15-9-7-14(13-17)8-10-15)11-12-19-16-5-3-2-4-6-16/h2-10H,11-12H2,1H3
InChIKeyJVELKIGKOSSCKW-UHFFFAOYSA-N
XLogP3.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-methyl-N-(2-phenylsulfanylethyl)aniline
CID 79315040
4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 10261613
4-[methyl(pentyl)amino]benzonitrile
CID 43295094
4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile
CID 63666709
4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile
CID 43288570
4-[but-2-enyl(methyl)amino]benzonitrile
CID 76979859
4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
CID 106932815
4-[2-(N-methylanilino)acetyl]benzonitrile
CID 43227448
4-(N-(3-methyl-1-phenylbutan-2-yl)anilino)benzonitrile
CID 134926337
4-[2-(aminomethyl)prop-2-enyl-methylamino]benzonitrile
CID 103070435
N-benzyl-2-(4-cyano-N-methylanilino)acetamide
CID 62982094

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2-phenylsulfanylethyl)amino]benzonitrile?
The IUPAC name of 4-[methyl(2-phenylsulfanylethyl)amino]benzonitrile (CID 79222499) is 4-[methyl(2-phenylsulfanylethyl)amino]benzonitrile.
What is the SMILES notation for 4-[methyl(2-phenylsulfanylethyl)amino]benzonitrile?
The canonical SMILES for 4-[methyl(2-phenylsulfanylethyl)amino]benzonitrile is CN(CCSc1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[methyl(2-phenylsulfanylethyl)amino]benzonitrile?
The InChIKey is JVELKIGKOSSCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-18(15-9-7-14(13-17)8-10-15)11-12-19-16-5-3-2-4-6-16/h2-10H,11-12H2,1H3.
What are the key properties of 4-[methyl(2-phenylsulfanylethyl)amino]benzonitrile?
4-[methyl(2-phenylsulfanylethyl)amino]benzonitrile has a molecular weight of 268.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2-phenylsulfanylethyl)amino]benzonitrile is sourced from PubChem (CID 79222499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).