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

C17H13N3S — CID 24965032

IUPAC4-[(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(-c3ccccc3)[nH]c2=S)cc1
InChIInChI=1S/C17H13N3S/c18-10-13-6-8-14(9-7-13)11-20-12-16(19-17(20)21)15-4-2-1-3-5-15/h1-9,12H,11H2,(H,19,21)
InChIKeyMWRFXNBVNBITLI-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.13
Rot. Bonds3

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

4-[(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzonitrile (PubChem CID 24965032) has the molecular formula C17H13N3S and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-[(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzonitrile
PubChem CID24965032
Molecular FormulaC17H13N3S
Molecular Weight291.38 g/mol
Exact Mass291.08
IUPAC Name4-[(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cc(-c3ccccc3)[nH]c2=S)cc1
InChIInChI=1S/C17H13N3S/c18-10-13-6-8-14(9-7-13)11-20-12-16(19-17(20)21)15-4-2-1-3-5-15/h1-9,12H,11H2,(H,19,21)
InChIKeyMWRFXNBVNBITLI-UHFFFAOYSA-N
XLogP4.13
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1H-imidazol-5-yl]benzonitrile
CID 24965029
3-[(2-chlorophenyl)methyl]-5-phenyl-1H-imidazole-2-thione
CID 24965033
4-[(Z)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]benzonitrile
CID 51420702
4-[4-[(3-hydroxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile
CID 71142076
4-[(2-oxo-4,5-diphenyl-1H-imidazol-3-yl)methyl]benzonitrile
CID 54442529
1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 112731665
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile
CID 62269118
methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylidene-1H-imidazol-5-yl]phenyl]propanoate
CID 22098739
3-(3-aminophenyl)-1-[(4-cyanophenyl)methyl]indole-5-carbonitrile
CID 137375939
4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile
CID 2398166
4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile
CID 62268774

Frequently Asked Questions

What is the IUPAC name of 4-[(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzonitrile?
The IUPAC name of 4-[(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzonitrile (CID 24965032) is 4-[(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzonitrile is N#Cc1ccc(Cn2cc(-c3ccccc3)[nH]c2=S)cc1.
What is the InChIKey of 4-[(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzonitrile?
The InChIKey is MWRFXNBVNBITLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3S/c18-10-13-6-8-14(9-7-13)11-20-12-16(19-17(20)21)15-4-2-1-3-5-15/h1-9,12H,11H2,(H,19,21).
What are the key properties of 4-[(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzonitrile?
4-[(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzonitrile has a molecular weight of 291.38 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzonitrile is sourced from PubChem (CID 24965032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).