2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile

C16H30N2S — CID 55111275

IUPAC2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CCCSC1CCCC(C)C1
InChIInChI=1S/C16H30N2S/c1-4-10-18-16(3,13-17)9-6-11-19-15-8-5-7-14(2)12-15/h14-15,18H,4-12H2,1-3H3
InChIKeyWMGDVUIVMAQFHO-UHFFFAOYSA-N
MW282.50 g/mol
LogP4.36
Rot. Bonds8

About 2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile

2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile (PubChem CID 55111275) has the molecular formula C16H30N2S and a molecular weight of 282.50 g/mol. Its IUPAC name is 2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile
PubChem CID55111275
Molecular FormulaC16H30N2S
Molecular Weight282.50 g/mol
Exact Mass282.21
IUPAC Name2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CCCSC1CCCC(C)C1
InChIInChI=1S/C16H30N2S/c1-4-10-18-16(3,13-17)9-6-11-19-15-8-5-7-14(2)12-15/h14-15,18H,4-12H2,1-3H3
InChIKeyWMGDVUIVMAQFHO-UHFFFAOYSA-N
XLogP4.36
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-(Tert-butylamino)-3-(thian-4-yl)propanenitrile
CID 20825363
2-(Tert-butylamino)-4-(thian-4-yl)butanenitrile
CID 20825367
2-(Tert-butylamino)-5-(thian-4-yl)pentanenitrile
CID 20825369
2-(Cyclopropylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanenitrile
CID 55111228
2-Methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanenitrile
CID 55111229
2-Methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanenitrile
CID 55111276
6-(Cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanenitrile
CID 55177541
4-(Cyclopentylmethylsulfanyl)-2-methyl-2-(propylamino)butanenitrile
CID 55177732
2-methyl-N-[2-(3-methylcyclohexyl)sulfanylpropyl]butan-2-amine
CID 55196497
N-[2-(3-methylcyclohexyl)sulfanylpropyl]pentan-2-amine
CID 55196498
4-(2-Methylpropylamino)thiane-4-carbonitrile
CID 61317784
6-Tert-butylsulfanyl-2-(ethylamino)-2-methylhexanenitrile
CID 61919445

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile?
The IUPAC name of 2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile (CID 55111275) is 2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile.
What is the SMILES notation for 2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile?
The canonical SMILES for 2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile is CCCNC(C)(C#N)CCCSC1CCCC(C)C1.
What is the InChIKey of 2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile?
The InChIKey is WMGDVUIVMAQFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2S/c1-4-10-18-16(3,13-17)9-6-11-19-15-8-5-7-14(2)12-15/h14-15,18H,4-12H2,1-3H3.
What are the key properties of 2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile?
2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile has a molecular weight of 282.50 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile is sourced from PubChem (CID 55111275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).