3-[3-(4-ethylphenyl)-3-sulfanylideneprop-1-enyl]benzene-1,2-dicarbonitrile

C19H14N2S — CID 173373240

IUPAC3-[3-(4-ethylphenyl)-3-sulfanylideneprop-1-enyl]benzene-1,2-dicarbonitrile
SMILESCCc1ccc(C(=S)C=Cc2cccc(C#N)c2C#N)cc1
InChIInChI=1S/C19H14N2S/c1-2-14-6-8-16(9-7-14)19(22)11-10-15-4-3-5-17(12-20)18(15)13-21/h3-11H,2H2,1H3
InChIKeyGNPPLOYFEHPQNJ-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.42
Rot. Bonds4

About 3-[3-(4-ethylphenyl)-3-sulfanylideneprop-1-enyl]benzene-1,2-dicarbonitrile

3-[3-(4-ethylphenyl)-3-sulfanylideneprop-1-enyl]benzene-1,2-dicarbonitrile (PubChem CID 173373240) has the molecular formula C19H14N2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-[3-(4-ethylphenyl)-3-sulfanylideneprop-1-enyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[3-(4-ethylphenyl)-3-sulfanylideneprop-1-enyl]benzene-1,2-dicarbonitrile
PubChem CID173373240
Molecular FormulaC19H14N2S
Molecular Weight302.40 g/mol
Exact Mass302.09
IUPAC Name3-[3-(4-ethylphenyl)-3-sulfanylideneprop-1-enyl]benzene-1,2-dicarbonitrile
SMILESCCc1ccc(C(=S)C=Cc2cccc(C#N)c2C#N)cc1
InChIInChI=1S/C19H14N2S/c1-2-14-6-8-16(9-7-14)19(22)11-10-15-4-3-5-17(12-20)18(15)13-21/h3-11H,2H2,1H3
InChIKeyGNPPLOYFEHPQNJ-UHFFFAOYSA-N
XLogP4.42
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[3-(4-ethylphenyl)-3-sulfanylideneprop-1-enyl]benzene-1,2-dicarbonitrile 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-[3-(4-ethylphenyl)-3-sulfanylideneprop-1-enyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[3-(4-ethylphenyl)-3-sulfanylideneprop-1-enyl]benzene-1,2-dicarbonitrile (CID 173373240) is 3-[3-(4-ethylphenyl)-3-sulfanylideneprop-1-enyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[3-(4-ethylphenyl)-3-sulfanylideneprop-1-enyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[3-(4-ethylphenyl)-3-sulfanylideneprop-1-enyl]benzene-1,2-dicarbonitrile is CCc1ccc(C(=S)C=Cc2cccc(C#N)c2C#N)cc1.
What is the InChIKey of 3-[3-(4-ethylphenyl)-3-sulfanylideneprop-1-enyl]benzene-1,2-dicarbonitrile?
The InChIKey is GNPPLOYFEHPQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2S/c1-2-14-6-8-16(9-7-14)19(22)11-10-15-4-3-5-17(12-20)18(15)13-21/h3-11H,2H2,1H3.
What are the key properties of 3-[3-(4-ethylphenyl)-3-sulfanylideneprop-1-enyl]benzene-1,2-dicarbonitrile?
3-[3-(4-ethylphenyl)-3-sulfanylideneprop-1-enyl]benzene-1,2-dicarbonitrile has a molecular weight of 302.40 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylphenyl)-3-sulfanylideneprop-1-enyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 173373240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).