1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

C15H8N4S — CID 104718152

IUPAC1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc(-n2c(=S)[nH]c3c(C#N)cccc32)c1
InChIInChI=1S/C15H8N4S/c16-8-10-3-1-5-12(7-10)19-13-6-2-4-11(9-17)14(13)18-15(19)20/h1-7H,(H,18,20)
InChIKeyCDYNVHOOHVWESN-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.43
Rot. Bonds1

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

1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (PubChem CID 104718152) has the molecular formula C15H8N4S and a molecular weight of 276.32 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
PubChem CID104718152
Molecular FormulaC15H8N4S
Molecular Weight276.32 g/mol
Exact Mass276.05
IUPAC Name1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc(-n2c(=S)[nH]c3c(C#N)cccc32)c1
InChIInChI=1S/C15H8N4S/c16-8-10-3-1-5-12(7-10)19-13-6-2-4-11(9-17)14(13)18-15(19)20/h1-7H,(H,18,20)
InChIKeyCDYNVHOOHVWESN-UHFFFAOYSA-N
XLogP3.43
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.43
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

1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718227
4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile
CID 107791538
1-(4-bromo-2,3-dichlorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 107791503
1-(2-bromo-4-fluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718171
1-(2-methylsulfanylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 107645339
3-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)benzonitrile
CID 79302926
3-(5,6-diamino-4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile
CID 86636059
1-(4-bromo-2-ethylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718511
1-(2-fluoro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718493
1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718302
3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107809084
7-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 60788527

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (CID 104718152) is 1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is N#Cc1cccc(-n2c(=S)[nH]c3c(C#N)cccc32)c1.
What is the InChIKey of 1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The InChIKey is CDYNVHOOHVWESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N4S/c16-8-10-3-1-5-12(7-10)19-13-6-2-4-11(9-17)14(13)18-15(19)20/h1-7H,(H,18,20).
What are the key properties of 1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile has a molecular weight of 276.32 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104718152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).