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

C15H28N2S — CID 55111229

IUPAC2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanenitrile
SMILESCC1CCCC(SCCC(C)(C#N)NC(C)C)C1
InChIInChI=1S/C15H28N2S/c1-12(2)17-15(4,11-16)8-9-18-14-7-5-6-13(3)10-14/h12-14,17H,5-10H2,1-4H3
InChIKeyYPCXUZFQKJKHAA-UHFFFAOYSA-N
MW268.47 g/mol
LogP3.97
Rot. Bonds6

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

2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanenitrile (PubChem CID 55111229) has the molecular formula C15H28N2S and a molecular weight of 268.47 g/mol. Its IUPAC name is 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanenitrile
PubChem CID55111229
Molecular FormulaC15H28N2S
Molecular Weight268.47 g/mol
Exact Mass268.20
IUPAC Name2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanenitrile
SMILESCC1CCCC(SCCC(C)(C#N)NC(C)C)C1
InChIInChI=1S/C15H28N2S/c1-12(2)17-15(4,11-16)8-9-18-14-7-5-6-13(3)10-14/h12-14,17H,5-10H2,1-4H3
InChIKeyYPCXUZFQKJKHAA-UHFFFAOYSA-N
XLogP3.97
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanenitrile (CID 55111229) is 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanenitrile is CC1CCCC(SCCC(C)(C#N)NC(C)C)C1.
What is the InChIKey of 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanenitrile?
The InChIKey is YPCXUZFQKJKHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2S/c1-12(2)17-15(4,11-16)8-9-18-14-7-5-6-13(3)10-14/h12-14,17H,5-10H2,1-4H3.
What are the key properties of 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanenitrile?
2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanenitrile has a molecular weight of 268.47 g/mol, XLogP of 3.97, 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)butanenitrile is sourced from PubChem (CID 55111229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).