3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpropanenitrile

C13H22N2S — CID 63120172

IUPAC3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpropanenitrile
SMILESCC(C#N)(CSCC1CCCC1)NC1CC1
InChIInChI=1S/C13H22N2S/c1-13(9-14,15-12-6-7-12)10-16-8-11-4-2-3-5-11/h11-12,15H,2-8,10H2,1H3
InChIKeyOYMRKAKERGRDOX-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.94
Rot. Bonds6

About 3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpropanenitrile

3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpropanenitrile (PubChem CID 63120172) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpropanenitrile
PubChem CID63120172
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpropanenitrile
SMILESCC(C#N)(CSCC1CCCC1)NC1CC1
InChIInChI=1S/C13H22N2S/c1-13(9-14,15-12-6-7-12)10-16-8-11-4-2-3-5-11/h11-12,15H,2-8,10H2,1H3
InChIKeyOYMRKAKERGRDOX-UHFFFAOYSA-N
XLogP2.94
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(cyclopropylamino)propanenitrile
CID 63907050
2-(cyclopentylamino)-3-hydroxy-2-methylpropanenitrile
CID 130509188
6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanenitrile
CID 63120138
5-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile
CID 63120126
3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(propylamino)propanenitrile
CID 63907051
5-[cyclopentylmethyl(methyl)amino]-2-(cyclopropylamino)-2-methylpentanenitrile
CID 63631836
4-(cyclopentylmethylsulfanyl)-2,2-dimethylbutanenitrile
CID 65256662
4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylbutanoic acid
CID 63120175
6-[cyclopentylmethyl(methyl)amino]-2-(cyclopropylamino)-2-methylhexanenitrile
CID 63632002
2-(cyclopropylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile
CID 66137293
2-(cyclopropylamino)-2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanenitrile
CID 107781741
(3-bromo-2,2-dimethylpropyl)sulfanylmethylcyclopentane
CID 65000271

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpropanenitrile?
The IUPAC name of 3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpropanenitrile (CID 63120172) is 3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpropanenitrile?
The canonical SMILES for 3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpropanenitrile is CC(C#N)(CSCC1CCCC1)NC1CC1.
What is the InChIKey of 3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpropanenitrile?
The InChIKey is OYMRKAKERGRDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-13(9-14,15-12-6-7-12)10-16-8-11-4-2-3-5-11/h11-12,15H,2-8,10H2,1H3.
What are the key properties of 3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpropanenitrile?
3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpropanenitrile has a molecular weight of 238.40 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpropanenitrile is sourced from PubChem (CID 63120172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).