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

C15H11N3S2 — CID 107645339

IUPAC1-(2-methylsulfanylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCSc1ccccc1-n1c(=S)[nH]c2c(C#N)cccc21
InChIInChI=1S/C15H11N3S2/c1-20-13-8-3-2-6-11(13)18-12-7-4-5-10(9-16)14(12)17-15(18)19/h2-8H,1H3,(H,17,19)
InChIKeyYZASKEHJEYPXEE-UHFFFAOYSA-N
MW297.41 g/mol
LogP4.28
Rot. Bonds2

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

1-(2-methylsulfanylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (PubChem CID 107645339) has the molecular formula C15H11N3S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
PubChem CID107645339
Molecular FormulaC15H11N3S2
Molecular Weight297.41 g/mol
Exact Mass297.04
IUPAC Name1-(2-methylsulfanylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCSc1ccccc1-n1c(=S)[nH]c2c(C#N)cccc21
InChIInChI=1S/C15H11N3S2/c1-20-13-8-3-2-6-11(13)18-12-7-4-5-10(9-16)14(12)17-15(18)19/h2-8H,1H3,(H,17,19)
InChIKeyYZASKEHJEYPXEE-UHFFFAOYSA-N
XLogP4.28
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 54.28
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
1-(2-bromo-4-fluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718171
1-(2-fluoro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718493
1-(4-bromo-2,3-dichlorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 107791503
1-(4-bromo-2-ethylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718511
1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718302
1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718152
1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718421
1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718274
3-(2-methylsulfanylphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 23768763
1-[1-(2-chlorophenyl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718269
2-sulfanylidene-1-(2,3,3-trimethylbutyl)-3H-benzimidazole-4-carbonitrile
CID 104718546

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 1-(2-methylsulfanylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (CID 107645339) is 1-(2-methylsulfanylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(2-methylsulfanylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is CSc1ccccc1-n1c(=S)[nH]c2c(C#N)cccc21.
What is the InChIKey of 1-(2-methylsulfanylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The InChIKey is YZASKEHJEYPXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3S2/c1-20-13-8-3-2-6-11(13)18-12-7-4-5-10(9-16)14(12)17-15(18)19/h2-8H,1H3,(H,17,19).
What are the key properties of 1-(2-methylsulfanylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
1-(2-methylsulfanylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile has a molecular weight of 297.41 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 107645339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).