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

C15H26N2S — CID 63907051

IUPAC3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)(CSCC1CCCC1)C1CC1
InChIInChI=1S/C15H26N2S/c1-2-9-17-15(11-16,14-7-8-14)12-18-10-13-5-3-4-6-13/h13-14,17H,2-10,12H2,1H3
InChIKeyMPDBEZJZFPOVQK-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.58
Rot. Bonds8

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

3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(propylamino)propanenitrile (PubChem CID 63907051) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(propylamino)propanenitrile.

Molecular Properties

Compound Name3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(propylamino)propanenitrile
PubChem CID63907051
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)(CSCC1CCCC1)C1CC1
InChIInChI=1S/C15H26N2S/c1-2-9-17-15(11-16,14-7-8-14)12-18-10-13-5-3-4-6-13/h13-14,17H,2-10,12H2,1H3
InChIKeyMPDBEZJZFPOVQK-UHFFFAOYSA-N
XLogP3.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(propylamino)propanenitrile?
The IUPAC name of 3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(propylamino)propanenitrile (CID 63907051) is 3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(propylamino)propanenitrile.
What is the SMILES notation for 3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(propylamino)propanenitrile?
The canonical SMILES for 3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(propylamino)propanenitrile is CCCNC(C#N)(CSCC1CCCC1)C1CC1.
What is the InChIKey of 3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(propylamino)propanenitrile?
The InChIKey is MPDBEZJZFPOVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-2-9-17-15(11-16,14-7-8-14)12-18-10-13-5-3-4-6-13/h13-14,17H,2-10,12H2,1H3.
What are the key properties of 3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(propylamino)propanenitrile?
3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(propylamino)propanenitrile has a molecular weight of 266.45 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(propylamino)propanenitrile is sourced from PubChem (CID 63907051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).