N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide

C10H18N2OS — CID 107026876

IUPACN-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide
SMILESCC(C)CN(CCC#N)C(=O)C(C)S
InChIInChI=1S/C10H18N2OS/c1-8(2)7-12(6-4-5-11)10(13)9(3)14/h8-9,14H,4,6-7H2,1-3H3
InChIKeyBBJGLXCEUGJHMR-UHFFFAOYSA-N
MW214.33 g/mol
LogP1.70
Rot. Bonds5

About N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide

N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide (PubChem CID 107026876) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide
PubChem CID107026876
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC NameN-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide
SMILESCC(C)CN(CCC#N)C(=O)C(C)S
InChIInChI=1S/C10H18N2OS/c1-8(2)7-12(6-4-5-11)10(13)9(3)14/h8-9,14H,4,6-7H2,1-3H3
InChIKeyBBJGLXCEUGJHMR-UHFFFAOYSA-N
XLogP1.70
TPSA44.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide 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 N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide (CID 107026876) is N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide is CC(C)CN(CCC#N)C(=O)C(C)S.
What is the InChIKey of N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide?
The InChIKey is BBJGLXCEUGJHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-8(2)7-12(6-4-5-11)10(13)9(3)14/h8-9,14H,4,6-7H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide?
N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide has a molecular weight of 214.33 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide is sourced from PubChem (CID 107026876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).