3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile

C18H26N2S — CID 79627940

IUPAC3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(Sc2ccc(C)cc2C)C1
InChIInChI=1S/C18H26N2S/c1-4-10-20-18(13-19)9-5-6-16(12-18)21-17-8-7-14(2)11-15(17)3/h7-8,11,16,20H,4-6,9-10,12H2,1-3H3
InChIKeySALPZQIEWGVWCO-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.60
Rot. Bonds5

About 3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile

3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile (PubChem CID 79627940) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
PubChem CID79627940
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(Sc2ccc(C)cc2C)C1
InChIInChI=1S/C18H26N2S/c1-4-10-20-18(13-19)9-5-6-16(12-18)21-17-8-7-14(2)11-15(17)3/h7-8,11,16,20H,4-6,9-10,12H2,1-3H3
InChIKeySALPZQIEWGVWCO-UHFFFAOYSA-N
XLogP4.60
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile (CID 79627940) is 3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile is CCCNC1(C#N)CCCC(Sc2ccc(C)cc2C)C1.
What is the InChIKey of 3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile?
The InChIKey is SALPZQIEWGVWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-4-10-20-18(13-19)9-5-6-16(12-18)21-17-8-7-14(2)11-15(17)3/h7-8,11,16,20H,4-6,9-10,12H2,1-3H3.
What are the key properties of 3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile?
3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile has a molecular weight of 302.49 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79627940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).