4-[(Z)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]benzonitrile

C17H12N4S — CID 51420702

IUPAC4-[(Z)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N\n2cc(-c3ccccc3)[nH]c2=S)cc1
InChIInChI=1S/C17H12N4S/c18-10-13-6-8-14(9-7-13)11-19-21-12-16(20-17(21)22)15-4-2-1-3-5-15/h1-9,11-12H,(H,20,22)/b19-11-
InChIKeyIXOWZKOQVSZOMC-ODLFYWEKSA-N
MW304.38 g/mol
LogP3.97
Rot. Bonds3

About 4-[(Z)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]benzonitrile

4-[(Z)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]benzonitrile (PubChem CID 51420702) has the molecular formula C17H12N4S and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-[(Z)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]benzonitrile
PubChem CID51420702
Molecular FormulaC17H12N4S
Molecular Weight304.38 g/mol
Exact Mass304.08
IUPAC Name4-[(Z)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]benzonitrile
SMILESN#Cc1ccc(/C=N\n2cc(-c3ccccc3)[nH]c2=S)cc1
InChIInChI=1S/C17H12N4S/c18-10-13-6-8-14(9-7-13)11-19-21-12-16(20-17(21)22)15-4-2-1-3-5-15/h1-9,11-12H,(H,20,22)/b19-11-
InChIKeyIXOWZKOQVSZOMC-ODLFYWEKSA-N
XLogP3.97
TPSA56.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]benzonitrile?
The IUPAC name of 4-[(Z)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]benzonitrile (CID 51420702) is 4-[(Z)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]benzonitrile?
The canonical SMILES for 4-[(Z)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]benzonitrile is N#Cc1ccc(/C=N\n2cc(-c3ccccc3)[nH]c2=S)cc1.
What is the InChIKey of 4-[(Z)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]benzonitrile?
The InChIKey is IXOWZKOQVSZOMC-ODLFYWEKSA-N. The full InChI is InChI=1S/C17H12N4S/c18-10-13-6-8-14(9-7-13)11-19-21-12-16(20-17(21)22)15-4-2-1-3-5-15/h1-9,11-12H,(H,20,22)/b19-11-.
What are the key properties of 4-[(Z)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]benzonitrile?
4-[(Z)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]benzonitrile has a molecular weight of 304.38 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]benzonitrile is sourced from PubChem (CID 51420702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).