2-(cyanomethylamino)-4-methylsulfanylbutanenitrile

C7H11N3S — CID 565175

IUPAC2-(cyanomethylamino)-4-methylsulfanylbutanenitrile
SMILESCSCCC(C#N)NCC#N
InChIInChI=1S/C7H11N3S/c1-11-5-2-7(6-9)10-4-3-8/h7,10H,2,4-5H2,1H3
InChIKeySVANKZHMNLOERI-UHFFFAOYSA-N
MW169.25 g/mol
LogP0.74
Rot. Bonds5

About 2-(cyanomethylamino)-4-methylsulfanylbutanenitrile

2-(cyanomethylamino)-4-methylsulfanylbutanenitrile (PubChem CID 565175) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is 2-(cyanomethylamino)-4-methylsulfanylbutanenitrile.

Molecular Properties

Compound Name2-(cyanomethylamino)-4-methylsulfanylbutanenitrile
PubChem CID565175
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name2-(cyanomethylamino)-4-methylsulfanylbutanenitrile
SMILESCSCCC(C#N)NCC#N
InChIInChI=1S/C7H11N3S/c1-11-5-2-7(6-9)10-4-3-8/h7,10H,2,4-5H2,1H3
InChIKeySVANKZHMNLOERI-UHFFFAOYSA-N
XLogP0.74
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(cyanomethylamino)-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-(cyanomethylamino)-4-methylsulfanylbutanenitrile?
The IUPAC name of 2-(cyanomethylamino)-4-methylsulfanylbutanenitrile (CID 565175) is 2-(cyanomethylamino)-4-methylsulfanylbutanenitrile.
What is the SMILES notation for 2-(cyanomethylamino)-4-methylsulfanylbutanenitrile?
The canonical SMILES for 2-(cyanomethylamino)-4-methylsulfanylbutanenitrile is CSCCC(C#N)NCC#N.
What is the InChIKey of 2-(cyanomethylamino)-4-methylsulfanylbutanenitrile?
The InChIKey is SVANKZHMNLOERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c1-11-5-2-7(6-9)10-4-3-8/h7,10H,2,4-5H2,1H3.
What are the key properties of 2-(cyanomethylamino)-4-methylsulfanylbutanenitrile?
2-(cyanomethylamino)-4-methylsulfanylbutanenitrile has a molecular weight of 169.25 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylamino)-4-methylsulfanylbutanenitrile is sourced from PubChem (CID 565175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).