2-[4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile

C13H13N3S — CID 81336030

IUPAC2-[4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile
SMILESCCc1c[nH]c(=S)n1-c1ccc(CC#N)cc1
InChIInChI=1S/C13H13N3S/c1-2-11-9-15-13(17)16(11)12-5-3-10(4-6-12)7-8-14/h3-6,9H,2,7H2,1H3,(H,15,17)
InChIKeyWLZGZGAMIWVCOI-UHFFFAOYSA-N
MW243.34 g/mol
LogP3.16
Rot. Bonds3

About 2-[4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile

2-[4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile (PubChem CID 81336030) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 2-[4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile
PubChem CID81336030
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name2-[4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile
SMILESCCc1c[nH]c(=S)n1-c1ccc(CC#N)cc1
InChIInChI=1S/C13H13N3S/c1-2-11-9-15-13(17)16(11)12-5-3-10(4-6-12)7-8-14/h3-6,9H,2,7H2,1H3,(H,15,17)
InChIKeyWLZGZGAMIWVCOI-UHFFFAOYSA-N
XLogP3.16
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile 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-[4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile (CID 81336030) is 2-[4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile is CCc1c[nH]c(=S)n1-c1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile?
The InChIKey is WLZGZGAMIWVCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-2-11-9-15-13(17)16(11)12-5-3-10(4-6-12)7-8-14/h3-6,9H,2,7H2,1H3,(H,15,17).
What are the key properties of 2-[4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile?
2-[4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile has a molecular weight of 243.34 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetonitrile is sourced from PubChem (CID 81336030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).