1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

C14H7F2N3S — CID 104718227

IUPAC1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1[nH]c(=S)n2-c1cccc(F)c1F
InChIInChI=1S/C14H7F2N3S/c15-9-4-2-5-10(12(9)16)19-11-6-1-3-8(7-17)13(11)18-14(19)20/h1-6H,(H,18,20)
InChIKeyIAILDQKMQRFQCP-UHFFFAOYSA-N
MW287.29 g/mol
LogP3.84
Rot. Bonds1

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

1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (PubChem CID 104718227) has the molecular formula C14H7F2N3S and a molecular weight of 287.29 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
PubChem CID104718227
Molecular FormulaC14H7F2N3S
Molecular Weight287.29 g/mol
Exact Mass287.03
IUPAC Name1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1[nH]c(=S)n2-c1cccc(F)c1F
InChIInChI=1S/C14H7F2N3S/c15-9-4-2-5-10(12(9)16)19-11-6-1-3-8(7-17)13(11)18-14(19)20/h1-6H,(H,18,20)
InChIKeyIAILDQKMQRFQCP-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

1-(2-methylsulfanylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 107645339
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
4-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzene-1,2-dicarbonitrile
CID 107791538
1-(3-cyanophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718152
1-(4-bromo-2,3-dichlorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 107791503
1-(2-chloro-5-methoxyphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718302
1-(4-bromo-2-ethylphenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718511
1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718274
4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 104836524
3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione
CID 60789138
1-[(3-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718369

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (CID 104718227) is 1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is N#Cc1cccc2c1[nH]c(=S)n2-c1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The InChIKey is IAILDQKMQRFQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F2N3S/c15-9-4-2-5-10(12(9)16)19-11-6-1-3-8(7-17)13(11)18-14(19)20/h1-6H,(H,18,20).
What are the key properties of 1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-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 1-(2,3-difluorophenyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104718227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).