2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile

C12H24N2S — CID 106805009

IUPAC2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile
SMILESCCC(C#N)(CCCSCC(C)C)NC
InChIInChI=1S/C12H24N2S/c1-5-12(10-13,14-4)7-6-8-15-9-11(2)3/h11,14H,5-9H2,1-4H3
InChIKeyXNQXPKKOHZQART-UHFFFAOYSA-N
MW228.40 g/mol
LogP3.05
Rot. Bonds8

About 2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile

2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile (PubChem CID 106805009) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile
PubChem CID106805009
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile
SMILESCCC(C#N)(CCCSCC(C)C)NC
InChIInChI=1S/C12H24N2S/c1-5-12(10-13,14-4)7-6-8-15-9-11(2)3/h11,14H,5-9H2,1-4H3
InChIKeyXNQXPKKOHZQART-UHFFFAOYSA-N
XLogP3.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile
CID 106805479
2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile
CID 107754893
2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile
CID 106805056
2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile
CID 107755114
2-ethyl-2-(methylamino)butanenitrile
CID 43115036
5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
CID 106805150
5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
CID 106805046
2-ethyl-2-(methylamino)-5-(oxan-4-ylsulfanyl)pentanenitrile
CID 106805384
5-(dipropylamino)-2-ethyl-2-(methylamino)pentanenitrile
CID 106802895
5-[butan-2-yl(butyl)amino]-2-ethyl-2-(methylamino)pentanenitrile
CID 106803413
2-ethyl-2-(methylamino)-5-(3-methylphenyl)sulfanylpentanenitrile
CID 106805278
2,2-dimethyl-4-(2-methylpropylsulfanyl)butanenitrile
CID 65257083

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile?
The IUPAC name of 2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile (CID 106805009) is 2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile.
What is the SMILES notation for 2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile?
The canonical SMILES for 2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile is CCC(C#N)(CCCSCC(C)C)NC.
What is the InChIKey of 2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile?
The InChIKey is XNQXPKKOHZQART-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-5-12(10-13,14-4)7-6-8-15-9-11(2)3/h11,14H,5-9H2,1-4H3.
What are the key properties of 2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile?
2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile has a molecular weight of 228.40 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile is sourced from PubChem (CID 106805009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).