3-amino-3-sulfanylpropanenitrile

C3H6N2S — CID 169229273

IUPAC3-amino-3-sulfanylpropanenitrile
SMILESN#CCC(N)S
InChIInChI=1S/C3H6N2S/c4-2-1-3(5)6/h3,6H,1,5H2
InChIKeyYLQICUAFXWUBNW-UHFFFAOYSA-N
MW102.16 g/mol
LogP0.11
Rot. Bonds1

About 3-amino-3-sulfanylpropanenitrile

3-amino-3-sulfanylpropanenitrile (PubChem CID 169229273) has the molecular formula C3H6N2S and a molecular weight of 102.16 g/mol. Its IUPAC name is 3-amino-3-sulfanylpropanenitrile.

Molecular Properties

Compound Name3-amino-3-sulfanylpropanenitrile
PubChem CID169229273
Molecular FormulaC3H6N2S
Molecular Weight102.16 g/mol
Exact Mass102.03
IUPAC Name3-amino-3-sulfanylpropanenitrile
SMILESN#CCC(N)S
InChIInChI=1S/C3H6N2S/c4-2-1-3(5)6/h3,6H,1,5H2
InChIKeyYLQICUAFXWUBNW-UHFFFAOYSA-N
XLogP0.11
TPSA49.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.16
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-amino-3-sulfanylpropanenitrile 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 3-amino-3-sulfanylpropanenitrile?
The IUPAC name of 3-amino-3-sulfanylpropanenitrile (CID 169229273) is 3-amino-3-sulfanylpropanenitrile.
What is the SMILES notation for 3-amino-3-sulfanylpropanenitrile?
The canonical SMILES for 3-amino-3-sulfanylpropanenitrile is N#CCC(N)S.
What is the InChIKey of 3-amino-3-sulfanylpropanenitrile?
The InChIKey is YLQICUAFXWUBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2S/c4-2-1-3(5)6/h3,6H,1,5H2.
What are the key properties of 3-amino-3-sulfanylpropanenitrile?
3-amino-3-sulfanylpropanenitrile has a molecular weight of 102.16 g/mol, XLogP of 0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-sulfanylpropanenitrile is sourced from PubChem (CID 169229273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).