2-(1-propylimidazol-2-yl)sulfanylacetonitrile

C8H11N3S — CID 82125319

IUPAC2-(1-propylimidazol-2-yl)sulfanylacetonitrile
SMILESCCCn1ccnc1SCC#N
InChIInChI=1S/C8H11N3S/c1-2-5-11-6-4-10-8(11)12-7-3-9/h4,6H,2,5,7H2,1H3
InChIKeyBZHDNRZHHGKUOU-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.91
Rot. Bonds4

About 2-(1-propylimidazol-2-yl)sulfanylacetonitrile

2-(1-propylimidazol-2-yl)sulfanylacetonitrile (PubChem CID 82125319) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 2-(1-propylimidazol-2-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(1-propylimidazol-2-yl)sulfanylacetonitrile
PubChem CID82125319
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name2-(1-propylimidazol-2-yl)sulfanylacetonitrile
SMILESCCCn1ccnc1SCC#N
InChIInChI=1S/C8H11N3S/c1-2-5-11-6-4-10-8(11)12-7-3-9/h4,6H,2,5,7H2,1H3
InChIKeyBZHDNRZHHGKUOU-UHFFFAOYSA-N
XLogP1.91
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-propylimidazol-2-yl)sulfanylacetonitrile 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-(1-propylimidazol-2-yl)sulfanylacetonitrile?
The IUPAC name of 2-(1-propylimidazol-2-yl)sulfanylacetonitrile (CID 82125319) is 2-(1-propylimidazol-2-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(1-propylimidazol-2-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(1-propylimidazol-2-yl)sulfanylacetonitrile is CCCn1ccnc1SCC#N.
What is the InChIKey of 2-(1-propylimidazol-2-yl)sulfanylacetonitrile?
The InChIKey is BZHDNRZHHGKUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-2-5-11-6-4-10-8(11)12-7-3-9/h4,6H,2,5,7H2,1H3.
What are the key properties of 2-(1-propylimidazol-2-yl)sulfanylacetonitrile?
2-(1-propylimidazol-2-yl)sulfanylacetonitrile has a molecular weight of 181.26 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propylimidazol-2-yl)sulfanylacetonitrile is sourced from PubChem (CID 82125319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).