2-(cyclohexylamino)-4-methylsulfanylbutanenitrile

C11H20N2S — CID 60997545

IUPAC2-(cyclohexylamino)-4-methylsulfanylbutanenitrile
SMILESCSCCC(C#N)NC1CCCCC1
InChIInChI=1S/C11H20N2S/c1-14-8-7-11(9-12)13-10-5-3-2-4-6-10/h10-11,13H,2-8H2,1H3
InChIKeyDXCXJIDUUHEPEG-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.55
Rot. Bonds5

About 2-(cyclohexylamino)-4-methylsulfanylbutanenitrile

2-(cyclohexylamino)-4-methylsulfanylbutanenitrile (PubChem CID 60997545) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 2-(cyclohexylamino)-4-methylsulfanylbutanenitrile.

Molecular Properties

Compound Name2-(cyclohexylamino)-4-methylsulfanylbutanenitrile
PubChem CID60997545
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name2-(cyclohexylamino)-4-methylsulfanylbutanenitrile
SMILESCSCCC(C#N)NC1CCCCC1
InChIInChI=1S/C11H20N2S/c1-14-8-7-11(9-12)13-10-5-3-2-4-6-10/h10-11,13H,2-8H2,1H3
InChIKeyDXCXJIDUUHEPEG-UHFFFAOYSA-N
XLogP2.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(cyclohexylamino)-4-methylsulfanylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-4-methylsulfanylbutanenitrile?
The IUPAC name of 2-(cyclohexylamino)-4-methylsulfanylbutanenitrile (CID 60997545) is 2-(cyclohexylamino)-4-methylsulfanylbutanenitrile.
What is the SMILES notation for 2-(cyclohexylamino)-4-methylsulfanylbutanenitrile?
The canonical SMILES for 2-(cyclohexylamino)-4-methylsulfanylbutanenitrile is CSCCC(C#N)NC1CCCCC1.
What is the InChIKey of 2-(cyclohexylamino)-4-methylsulfanylbutanenitrile?
The InChIKey is DXCXJIDUUHEPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-14-8-7-11(9-12)13-10-5-3-2-4-6-10/h10-11,13H,2-8H2,1H3.
What are the key properties of 2-(cyclohexylamino)-4-methylsulfanylbutanenitrile?
2-(cyclohexylamino)-4-methylsulfanylbutanenitrile has a molecular weight of 212.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-4-methylsulfanylbutanenitrile is sourced from PubChem (CID 60997545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).