2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile

C16H30N2S — CID 64711558

IUPAC2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
SMILESCC1CCCC(SC(C)CC(C)(C#N)NC(C)C)C1
InChIInChI=1S/C16H30N2S/c1-12(2)18-16(5,11-17)10-14(4)19-15-8-6-7-13(3)9-15/h12-15,18H,6-10H2,1-5H3
InChIKeyNHGKCHBGINMWAK-UHFFFAOYSA-N
MW282.50 g/mol
LogP4.36
Rot. Bonds6

About 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile

2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile (PubChem CID 64711558) has the molecular formula C16H30N2S and a molecular weight of 282.50 g/mol. Its IUPAC name is 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
PubChem CID64711558
Molecular FormulaC16H30N2S
Molecular Weight282.50 g/mol
Exact Mass282.21
IUPAC Name2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
SMILESCC1CCCC(SC(C)CC(C)(C#N)NC(C)C)C1
InChIInChI=1S/C16H30N2S/c1-12(2)18-16(5,11-17)10-14(4)19-15-8-6-7-13(3)9-15/h12-15,18H,6-10H2,1-5H3
InChIKeyNHGKCHBGINMWAK-UHFFFAOYSA-N
XLogP4.36
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylpentanenitrile
CID 64711751
2-methyl-N-[2-(3-methylcyclohexyl)sulfanylpropyl]butan-2-amine
CID 55196497
methyl 3-(3-methylcyclohexyl)sulfanylbutanoate
CID 62722596
5-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 63115357
4-(3-methylcyclohexyl)sulfanyl-N-propylpentan-2-amine
CID 64704078
2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile
CID 55111275
3-cyclobutyloxy-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 62141602
2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)oxypentanenitrile
CID 64725366
N-(3-methoxypropyl)-2-(3-methylcyclohexyl)sulfanylpropan-1-amine
CID 62722834
4-(dimethylamino)-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 64727261
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 64711174
2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentanenitrile
CID 65043615

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile (CID 64711558) is 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile.
What is the SMILES notation for 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile is CC1CCCC(SC(C)CC(C)(C#N)NC(C)C)C1.
What is the InChIKey of 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile?
The InChIKey is NHGKCHBGINMWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2S/c1-12(2)18-16(5,11-17)10-14(4)19-15-8-6-7-13(3)9-15/h12-15,18H,6-10H2,1-5H3.
What are the key properties of 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile?
2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile has a molecular weight of 282.50 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 64711558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).