1-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclohexane-1-carbonitrile

C17H24N2S — CID 79636099

IUPAC1-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclohexane-1-carbonitrile
SMILESCCNC1(C#N)CCCC(SCc2ccccc2C)C1
InChIInChI=1S/C17H24N2S/c1-3-19-17(13-18)10-6-9-16(11-17)20-12-15-8-5-4-7-14(15)2/h4-5,7-8,16,19H,3,6,9-12H2,1-2H3
InChIKeyWUXWRVKBUIBCEG-UHFFFAOYSA-N
MW288.46 g/mol
LogP4.04
Rot. Bonds5

About 1-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclohexane-1-carbonitrile

1-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclohexane-1-carbonitrile (PubChem CID 79636099) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 1-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclohexane-1-carbonitrile
PubChem CID79636099
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name1-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclohexane-1-carbonitrile
SMILESCCNC1(C#N)CCCC(SCc2ccccc2C)C1
InChIInChI=1S/C17H24N2S/c1-3-19-17(13-18)10-6-9-16(11-17)20-12-15-8-5-4-7-14(15)2/h4-5,7-8,16,19H,3,6,9-12H2,1-2H3
InChIKeyWUXWRVKBUIBCEG-UHFFFAOYSA-N
XLogP4.04
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzylsulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
CID 79636241
[1-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclohexyl]methanol
CID 79640204
1-(ethylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carbonitrile
CID 79636546
1-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclopentane-1-carboxamide
CID 79653406
1-(ethylamino)-3-(oxolan-2-ylmethylsulfanyl)cyclohexane-1-carbonitrile
CID 106495474
3-[(3-methylphenyl)methylsulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79628656
3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 79626442
N-ethyl-2,2-dimethyl-5-[(2-methylphenyl)methylsulfanyl]cyclopentan-1-amine
CID 79863622
N-methyl-3-[(2-methylphenyl)methylsulfanyl]cyclohexan-1-amine
CID 64722213
3-(2,4-dimethylphenyl)sulfanyl-1-(propylamino)cyclohexane-1-carbonitrile
CID 79627940
1-(ethylamino)-3-(2-methylfuran-3-yl)sulfanylcyclopentane-1-carbonitrile
CID 114000924
2-[(2-methylphenyl)methylsulfanyl]cycloheptane-1-carbonitrile
CID 62769994

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclohexane-1-carbonitrile (CID 79636099) is 1-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclohexane-1-carbonitrile is CCNC1(C#N)CCCC(SCc2ccccc2C)C1.
What is the InChIKey of 1-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclohexane-1-carbonitrile?
The InChIKey is WUXWRVKBUIBCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-3-19-17(13-18)10-6-9-16(11-17)20-12-15-8-5-4-7-14(15)2/h4-5,7-8,16,19H,3,6,9-12H2,1-2H3.
What are the key properties of 1-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclohexane-1-carbonitrile?
1-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclohexane-1-carbonitrile has a molecular weight of 288.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 79636099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).