3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile

C17H24N2S — CID 79636241

IUPAC3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(SCc2ccccc2)C1
InChIInChI=1S/C17H24N2S/c1-2-11-19-17(14-18)10-6-9-16(12-17)20-13-15-7-4-3-5-8-15/h3-5,7-8,16,19H,2,6,9-13H2,1H3
InChIKeyZRGUKLYWJWPYSN-UHFFFAOYSA-N
MW288.46 g/mol
LogP4.12
Rot. Bonds6

About 3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile

3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile (PubChem CID 79636241) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
PubChem CID79636241
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(SCc2ccccc2)C1
InChIInChI=1S/C17H24N2S/c1-2-11-19-17(14-18)10-6-9-16(12-17)20-13-15-7-4-3-5-8-15/h3-5,7-8,16,19H,2,6,9-13H2,1H3
InChIKeyZRGUKLYWJWPYSN-UHFFFAOYSA-N
XLogP4.12
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclohexane-1-carbonitrile
CID 79636099
1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile
CID 79636245
3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79636236
3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79628656
3-(4-methoxyphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
CID 79628124
3-(2-methylfuran-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
CID 107781749
3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
CID 79627940
3-[butyl(methyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
CID 79625630
3-[cyclopropyl(ethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
CID 79626086
1-(ethylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carbonitrile
CID 79636546
1-(propylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile
CID 64758428
1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile
CID 79637084

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile (CID 79636241) is 3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile is CCCNC1(C#N)CCCC(SCc2ccccc2)C1.
What is the InChIKey of 3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile?
The InChIKey is ZRGUKLYWJWPYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-2-11-19-17(14-18)10-6-9-16(12-17)20-13-15-7-4-3-5-8-15/h3-5,7-8,16,19H,2,6,9-13H2,1H3.
What are the key properties of 3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile?
3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile has a molecular weight of 288.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79636241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).