4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile

C15H7FN4S — CID 107791538

IUPAC4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-n2c(=S)[nH]c3c(F)cccc32)cc1C#N
InChIInChI=1S/C15H7FN4S/c16-12-2-1-3-13-14(12)19-15(21)20(13)11-5-4-9(7-17)10(6-11)8-18/h1-6H,(H,19,21)
InChIKeyISWMHLUUQRQTCG-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.57
Rot. Bonds1

About 4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile

4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile (PubChem CID 107791538) has the molecular formula C15H7FN4S and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile
PubChem CID107791538
Molecular FormulaC15H7FN4S
Molecular Weight294.31 g/mol
Exact Mass294.04
IUPAC Name4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-n2c(=S)[nH]c3c(F)cccc32)cc1C#N
InChIInChI=1S/C15H7FN4S/c16-12-2-1-3-13-14(12)19-15(21)20(13)11-5-4-9(7-17)10(6-11)8-18/h1-6H,(H,19,21)
InChIKeyISWMHLUUQRQTCG-UHFFFAOYSA-N
XLogP3.57
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 60788527
7-fluoro-3-(4-fluoro-3-methylphenyl)-1H-benzimidazole-2-thione
CID 63546579
3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione
CID 60788639
1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718227
7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione
CID 60789988
1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718152
4-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile
CID 107791541
7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 60789008
4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 104836524
2-fluoro-5-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 66102329
5-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-2-fluorobenzonitrile
CID 65346904
1-(2-fluoro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718493

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile (CID 107791538) is 4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile is N#Cc1ccc(-n2c(=S)[nH]c3c(F)cccc32)cc1C#N.
What is the InChIKey of 4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile?
The InChIKey is ISWMHLUUQRQTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7FN4S/c16-12-2-1-3-13-14(12)19-15(21)20(13)11-5-4-9(7-17)10(6-11)8-18/h1-6H,(H,19,21).
What are the key properties of 4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile?
4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile has a molecular weight of 294.31 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107791538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).