4-[1-[4-(methylideneamino)-3-sulfanylphenyl]ethyl]benzonitrile

C16H14N2S — CID 143144162

IUPAC4-[1-[4-(methylideneamino)-3-sulfanylphenyl]ethyl]benzonitrile
SMILESC=Nc1ccc(C(C)c2ccc(C#N)cc2)cc1S
InChIInChI=1S/C16H14N2S/c1-11(13-5-3-12(10-17)4-6-13)14-7-8-15(18-2)16(19)9-14/h3-9,11,19H,2H2,1H3
InChIKeyRZGJVTFZICYUOZ-UHFFFAOYSA-N
MW266.37 g/mol
LogP4.33
Rot. Bonds3

About 4-[1-[4-(methylideneamino)-3-sulfanylphenyl]ethyl]benzonitrile

4-[1-[4-(methylideneamino)-3-sulfanylphenyl]ethyl]benzonitrile (PubChem CID 143144162) has the molecular formula C16H14N2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-[1-[4-(methylideneamino)-3-sulfanylphenyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-(methylideneamino)-3-sulfanylphenyl]ethyl]benzonitrile
PubChem CID143144162
Molecular FormulaC16H14N2S
Molecular Weight266.37 g/mol
Exact Mass266.09
IUPAC Name4-[1-[4-(methylideneamino)-3-sulfanylphenyl]ethyl]benzonitrile
SMILESC=Nc1ccc(C(C)c2ccc(C#N)cc2)cc1S
InChIInChI=1S/C16H14N2S/c1-11(13-5-3-12(10-17)4-6-13)14-7-8-15(18-2)16(19)9-14/h3-9,11,19H,2H2,1H3
InChIKeyRZGJVTFZICYUOZ-UHFFFAOYSA-N
XLogP4.33
TPSA36.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[1-[4-(methylideneamino)-3-sulfanylphenyl]ethyl]benzonitrile 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 4-[1-[4-(methylideneamino)-3-sulfanylphenyl]ethyl]benzonitrile?
The IUPAC name of 4-[1-[4-(methylideneamino)-3-sulfanylphenyl]ethyl]benzonitrile (CID 143144162) is 4-[1-[4-(methylideneamino)-3-sulfanylphenyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[4-(methylideneamino)-3-sulfanylphenyl]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[4-(methylideneamino)-3-sulfanylphenyl]ethyl]benzonitrile is C=Nc1ccc(C(C)c2ccc(C#N)cc2)cc1S.
What is the InChIKey of 4-[1-[4-(methylideneamino)-3-sulfanylphenyl]ethyl]benzonitrile?
The InChIKey is RZGJVTFZICYUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S/c1-11(13-5-3-12(10-17)4-6-13)14-7-8-15(18-2)16(19)9-14/h3-9,11,19H,2H2,1H3.
What are the key properties of 4-[1-[4-(methylideneamino)-3-sulfanylphenyl]ethyl]benzonitrile?
4-[1-[4-(methylideneamino)-3-sulfanylphenyl]ethyl]benzonitrile has a molecular weight of 266.37 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(methylideneamino)-3-sulfanylphenyl]ethyl]benzonitrile is sourced from PubChem (CID 143144162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).