3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile

C18H26N2S — CID 63120186

IUPAC3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)(CSCC1CCCC1)c1ccccc1
InChIInChI=1S/C18H26N2S/c1-2-12-20-18(14-19,17-10-4-3-5-11-17)15-21-13-16-8-6-7-9-16/h3-5,10-11,16,20H,2,6-9,12-13,15H2,1H3
InChIKeySTZOMGSVLZADMP-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.33
Rot. Bonds8

About 3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile

3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile (PubChem CID 63120186) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile.

Molecular Properties

Compound Name3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile
PubChem CID63120186
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)(CSCC1CCCC1)c1ccccc1
InChIInChI=1S/C18H26N2S/c1-2-12-20-18(14-19,17-10-4-3-5-11-17)15-21-13-16-8-6-7-9-16/h3-5,10-11,16,20H,2,6-9,12-13,15H2,1H3
InChIKeySTZOMGSVLZADMP-UHFFFAOYSA-N
XLogP4.33
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile?
The IUPAC name of 3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile (CID 63120186) is 3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile.
What is the SMILES notation for 3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile?
The canonical SMILES for 3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile is CCCNC(C#N)(CSCC1CCCC1)c1ccccc1.
What is the InChIKey of 3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile?
The InChIKey is STZOMGSVLZADMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-2-12-20-18(14-19,17-10-4-3-5-11-17)15-21-13-16-8-6-7-9-16/h3-5,10-11,16,20H,2,6-9,12-13,15H2,1H3.
What are the key properties of 3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile?
3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile has a molecular weight of 302.49 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile is sourced from PubChem (CID 63120186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).