5-cyclohexylsulfanyl-2-ethyl-2-(propylamino)pentanenitrile

C16H30N2S — CID 106805261

IUPAC5-cyclohexylsulfanyl-2-ethyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C#N)(CC)CCCSC1CCCCC1
InChIInChI=1S/C16H30N2S/c1-3-12-18-16(4-2,14-17)11-8-13-19-15-9-6-5-7-10-15/h15,18H,3-13H2,1-2H3
InChIKeyBOOAWZWITZWEIM-UHFFFAOYSA-N
MW282.50 g/mol
LogP4.50
Rot. Bonds9

About 5-cyclohexylsulfanyl-2-ethyl-2-(propylamino)pentanenitrile

5-cyclohexylsulfanyl-2-ethyl-2-(propylamino)pentanenitrile (PubChem CID 106805261) has the molecular formula C16H30N2S and a molecular weight of 282.50 g/mol. Its IUPAC name is 5-cyclohexylsulfanyl-2-ethyl-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name5-cyclohexylsulfanyl-2-ethyl-2-(propylamino)pentanenitrile
PubChem CID106805261
Molecular FormulaC16H30N2S
Molecular Weight282.50 g/mol
Exact Mass282.21
IUPAC Name5-cyclohexylsulfanyl-2-ethyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C#N)(CC)CCCSC1CCCCC1
InChIInChI=1S/C16H30N2S/c1-3-12-18-16(4-2,14-17)11-8-13-19-15-9-6-5-7-10-15/h15,18H,3-13H2,1-2H3
InChIKeyBOOAWZWITZWEIM-UHFFFAOYSA-N
XLogP4.50
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile
CID 106805061
2-ethyl-2-(methylamino)-5-(oxan-4-ylsulfanyl)pentanenitrile
CID 106805384
2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile
CID 107755114
5-[cyclopentylmethyl(methyl)amino]-2-ethyl-2-(propylamino)pentanenitrile
CID 106803666
2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile
CID 55111275
5-[butyl(cyclopropyl)amino]-2-ethyl-2-(propylamino)pentanenitrile
CID 106803221
2-ethyl-5-octoxy-2-(propylamino)pentanenitrile
CID 106804306
2-ethyl-5-heptoxy-2-(propylamino)pentanenitrile
CID 106804327
2-ethyl-2-(propylamino)-5-(4-propylpiperidin-1-yl)pentanenitrile
CID 106803501
butylsulfanylcycloheptane
CID 14970942
5-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 63115357
2-ethyl-5-(oxan-4-yloxy)-2-(propylamino)pentanenitrile
CID 106804715

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexylsulfanyl-2-ethyl-2-(propylamino)pentanenitrile?
The IUPAC name of 5-cyclohexylsulfanyl-2-ethyl-2-(propylamino)pentanenitrile (CID 106805261) is 5-cyclohexylsulfanyl-2-ethyl-2-(propylamino)pentanenitrile.
What is the SMILES notation for 5-cyclohexylsulfanyl-2-ethyl-2-(propylamino)pentanenitrile?
The canonical SMILES for 5-cyclohexylsulfanyl-2-ethyl-2-(propylamino)pentanenitrile is CCCNC(C#N)(CC)CCCSC1CCCCC1.
What is the InChIKey of 5-cyclohexylsulfanyl-2-ethyl-2-(propylamino)pentanenitrile?
The InChIKey is BOOAWZWITZWEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2S/c1-3-12-18-16(4-2,14-17)11-8-13-19-15-9-6-5-7-10-15/h15,18H,3-13H2,1-2H3.
What are the key properties of 5-cyclohexylsulfanyl-2-ethyl-2-(propylamino)pentanenitrile?
5-cyclohexylsulfanyl-2-ethyl-2-(propylamino)pentanenitrile has a molecular weight of 282.50 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexylsulfanyl-2-ethyl-2-(propylamino)pentanenitrile is sourced from PubChem (CID 106805261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).