3-(4-methoxyphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile

C17H24N2OS — CID 79628124

IUPAC3-(4-methoxyphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(Sc2ccc(OC)cc2)C1
InChIInChI=1S/C17H24N2OS/c1-3-11-19-17(13-18)10-4-5-16(12-17)21-15-8-6-14(20-2)7-9-15/h6-9,16,19H,3-5,10-12H2,1-2H3
InChIKeySDJRTBVLOOXBPK-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.99
Rot. Bonds6

About 3-(4-methoxyphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile

3-(4-methoxyphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile (PubChem CID 79628124) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
PubChem CID79628124
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name3-(4-methoxyphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(Sc2ccc(OC)cc2)C1
InChIInChI=1S/C17H24N2OS/c1-3-11-19-17(13-18)10-4-5-16(12-17)21-15-8-6-14(20-2)7-9-15/h6-9,16,19H,3-5,10-12H2,1-2H3
InChIKeySDJRTBVLOOXBPK-UHFFFAOYSA-N
XLogP3.99
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile
CID 79649672
1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile
CID 79636245
3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
CID 79627940
3-(2-methylfuran-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
CID 107781749
3-(2-methoxyethylsulfanyl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79636236
3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
CID 79636241
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(propylamino)cyclopentane-1-carbonitrile
CID 79649908
3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 79626442
1-[2-(4-methoxyphenyl)ethylamino]cyclopentane-1-carbonitrile
CID 28702701
1-(propylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile
CID 64758428
1-cyclohexylsulfanyl-4-methoxybenzene
CID 13011159
1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile
CID 79644862

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile (CID 79628124) is 3-(4-methoxyphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile is CCCNC1(C#N)CCCC(Sc2ccc(OC)cc2)C1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile?
The InChIKey is SDJRTBVLOOXBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-3-11-19-17(13-18)10-4-5-16(12-17)21-15-8-6-14(20-2)7-9-15/h6-9,16,19H,3-5,10-12H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile?
3-(4-methoxyphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile has a molecular weight of 304.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79628124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).