4-[3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1H-imidazol-5-yl]benzonitrile

C17H12FN3S — CID 24965029

IUPAC4-[3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1H-imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cn(Cc3ccc(F)cc3)c(=S)[nH]2)cc1
InChIInChI=1S/C17H12FN3S/c18-15-7-3-13(4-8-15)10-21-11-16(20-17(21)22)14-5-1-12(9-19)2-6-14/h1-8,11H,10H2,(H,20,22)
InChIKeyYBBNPCCORCXXTC-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.27
Rot. Bonds3

About 4-[3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1H-imidazol-5-yl]benzonitrile

4-[3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1H-imidazol-5-yl]benzonitrile (PubChem CID 24965029) has the molecular formula C17H12FN3S and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1H-imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1H-imidazol-5-yl]benzonitrile
PubChem CID24965029
Molecular FormulaC17H12FN3S
Molecular Weight309.37 g/mol
Exact Mass309.07
IUPAC Name4-[3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1H-imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cn(Cc3ccc(F)cc3)c(=S)[nH]2)cc1
InChIInChI=1S/C17H12FN3S/c18-15-7-3-13(4-8-15)10-21-11-16(20-17(21)22)14-5-1-12(9-19)2-6-14/h1-8,11H,10H2,(H,20,22)
InChIKeyYBBNPCCORCXXTC-UHFFFAOYSA-N
XLogP4.27
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1H-imidazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1H-imidazol-5-yl]benzonitrile (CID 24965029) is 4-[3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1H-imidazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1H-imidazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1H-imidazol-5-yl]benzonitrile is N#Cc1ccc(-c2cn(Cc3ccc(F)cc3)c(=S)[nH]2)cc1.
What is the InChIKey of 4-[3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1H-imidazol-5-yl]benzonitrile?
The InChIKey is YBBNPCCORCXXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3S/c18-15-7-3-13(4-8-15)10-21-11-16(20-17(21)22)14-5-1-12(9-19)2-6-14/h1-8,11H,10H2,(H,20,22).
What are the key properties of 4-[3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1H-imidazol-5-yl]benzonitrile?
4-[3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1H-imidazol-5-yl]benzonitrile has a molecular weight of 309.37 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1H-imidazol-5-yl]benzonitrile is sourced from PubChem (CID 24965029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).