3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

C14H7F2N3S — CID 104714221

IUPAC3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(=S)n(-c3c(F)cccc3F)c2c1
InChIInChI=1S/C14H7F2N3S/c15-9-2-1-3-10(16)13(9)19-12-6-8(7-17)4-5-11(12)18-14(19)20/h1-6H,(H,18,20)
InChIKeyLIKGNKRDXUUXPI-UHFFFAOYSA-N
MW287.29 g/mol
LogP3.84
Rot. Bonds1

About 3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 104714221) has the molecular formula C14H7F2N3S and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID104714221
Molecular FormulaC14H7F2N3S
Molecular Weight287.29 g/mol
Exact Mass287.03
IUPAC Name3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(=S)n(-c3c(F)cccc3F)c2c1
InChIInChI=1S/C14H7F2N3S/c15-9-2-1-3-10(16)13(9)19-12-6-8(7-17)4-5-11(12)18-14(19)20/h1-6H,(H,18,20)
InChIKeyLIKGNKRDXUUXPI-UHFFFAOYSA-N
XLogP3.84
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 53.84
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-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714223
3-(3,5-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714240
2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile
CID 104714454
3-(4-chlorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714192
3-(2-bromo-4,6-dimethylphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714589
6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088010
3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 107636862
3-(2-bromo-6-fluorophenyl)-5-methyl-1H-benzimidazole-2-thione
CID 107601278
3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714200
6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 43660637
3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714217
3-(4-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714196

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 104714221) is 3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is N#Cc1ccc2[nH]c(=S)n(-c3c(F)cccc3F)c2c1.
What is the InChIKey of 3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is LIKGNKRDXUUXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F2N3S/c15-9-2-1-3-10(16)13(9)19-12-6-8(7-17)4-5-11(12)18-14(19)20/h1-6H,(H,18,20).
What are the key properties of 3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile has a molecular weight of 287.29 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).