1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile

C13H24N2S — CID 79637084

IUPAC1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile
SMILESCCCSC1CCCC(C#N)(NC(C)C)C1
InChIInChI=1S/C13H24N2S/c1-4-8-16-12-6-5-7-13(9-12,10-14)15-11(2)3/h11-12,15H,4-9H2,1-3H3
InChIKeyRWIFTHKBNCHCHI-UHFFFAOYSA-N
MW240.42 g/mol
LogP3.33
Rot. Bonds5

About 1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile

1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile (PubChem CID 79637084) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile
PubChem CID79637084
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile
SMILESCCCSC1CCCC(C#N)(NC(C)C)C1
InChIInChI=1S/C13H24N2S/c1-4-8-16-12-6-5-7-13(9-12,10-14)15-11(2)3/h11-12,15H,4-9H2,1-3H3
InChIKeyRWIFTHKBNCHCHI-UHFFFAOYSA-N
XLogP3.33
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 107755118
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636028
3-cyclopentylsulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636871
1-(ethylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carbonitrile
CID 79636546
3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79636236
3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79628656
1-(cyclopropylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carbonitrile
CID 79636467
3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79636335
3-methyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 43151562
1-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile
CID 79636237
1,1,3-tris(propylsulfanyl)cyclohexane
CID 135060819
3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 107771668

Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile (CID 79637084) is 1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile is CCCSC1CCCC(C#N)(NC(C)C)C1.
What is the InChIKey of 1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile?
The InChIKey is RWIFTHKBNCHCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-4-8-16-12-6-5-7-13(9-12,10-14)15-11(2)3/h11-12,15H,4-9H2,1-3H3.
What are the key properties of 1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile?
1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile has a molecular weight of 240.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79637084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).