3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

C14H8FN3S — CID 104714223

IUPAC3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(=S)n(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C14H8FN3S/c15-10-2-4-11(5-3-10)18-13-7-9(8-16)1-6-12(13)17-14(18)19/h1-7H,(H,17,19)
InChIKeyLIYSLYRLSRRLLB-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.70
Rot. Bonds1

About 3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 104714223) has the molecular formula C14H8FN3S and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID104714223
Molecular FormulaC14H8FN3S
Molecular Weight269.30 g/mol
Exact Mass269.04
IUPAC Name3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(=S)n(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C14H8FN3S/c15-10-2-4-11(5-3-10)18-13-7-9(8-16)1-6-12(13)17-14(18)19/h1-7H,(H,17,19)
InChIKeyLIYSLYRLSRRLLB-UHFFFAOYSA-N
XLogP3.70
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.70
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

3-(3,5-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714240
3-(4-chlorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714192
3-(4-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714196
3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714221
2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile
CID 104714454
3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714149
3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714217
3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 107636862
5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile
CID 65346904
3-(dimethylamino)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714615
2-sulfanylidene-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carbonitrile
CID 113444487
3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714589

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 104714223) is 3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is N#Cc1ccc2[nH]c(=S)n(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is LIYSLYRLSRRLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FN3S/c15-10-2-4-11(5-3-10)18-13-7-9(8-16)1-6-12(13)17-14(18)19/h1-7H,(H,17,19).
What are the key properties of 3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile has a molecular weight of 269.30 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).