2-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-6-methylbenzonitrile

C15H9F2N3S — CID 107799531

IUPAC2-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-6-methylbenzonitrile
SMILESCc1cccc(-n2c(=S)[nH]c3ccc(F)c(F)c32)c1C#N
InChIInChI=1S/C15H9F2N3S/c1-8-3-2-4-12(9(8)7-18)20-14-11(19-15(20)21)6-5-10(16)13(14)17/h2-6H,1H3,(H,19,21)
InChIKeyKHHNMDSHZVRGBA-UHFFFAOYSA-N
MW301.32 g/mol
LogP4.15
Rot. Bonds1

About 2-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-6-methylbenzonitrile

2-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-6-methylbenzonitrile (PubChem CID 107799531) has the molecular formula C15H9F2N3S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-6-methylbenzonitrile.

Molecular Properties

Compound Name2-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-6-methylbenzonitrile
PubChem CID107799531
Molecular FormulaC15H9F2N3S
Molecular Weight301.32 g/mol
Exact Mass301.05
IUPAC Name2-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-6-methylbenzonitrile
SMILESCc1cccc(-n2c(=S)[nH]c3ccc(F)c(F)c32)c1C#N
InChIInChI=1S/C15H9F2N3S/c1-8-3-2-4-12(9(8)7-18)20-14-11(19-15(20)21)6-5-10(16)13(14)17/h2-6H,1H3,(H,19,21)
InChIKeyKHHNMDSHZVRGBA-UHFFFAOYSA-N
XLogP4.15
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 54.15
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-(2,6-dibromophenyl)-4,5-difluoro-1H-benzimidazole-2-thione
CID 107601231
3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107809056
3-(4-fluoro-3-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551891
4,5-difluoro-3-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole-2-thione
CID 62531346
3-(2,6-dimethylphenyl)-4,5-difluoro-1H-benzimidazol-2-one
CID 110491340
2-(3-ethyl-1-methyl-5-sulfanylidene-4H-imidazo[4,5-d]pyrazol-6-yl)-6-methylbenzonitrile
CID 107799546
3-(2-fluoro-4-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551673
4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 63547625
4-chloro-3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 115552025
3-(3-bromo-5-methylphenyl)-4,5-difluoro-1H-benzimidazole-2-thione
CID 107584314
3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile
CID 62532372
4-chloro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 63545848

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-6-methylbenzonitrile?
The IUPAC name of 2-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-6-methylbenzonitrile (CID 107799531) is 2-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-6-methylbenzonitrile.
What is the SMILES notation for 2-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-6-methylbenzonitrile?
The canonical SMILES for 2-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-6-methylbenzonitrile is Cc1cccc(-n2c(=S)[nH]c3ccc(F)c(F)c32)c1C#N.
What is the InChIKey of 2-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-6-methylbenzonitrile?
The InChIKey is KHHNMDSHZVRGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2N3S/c1-8-3-2-4-12(9(8)7-18)20-14-11(19-15(20)21)6-5-10(16)13(14)17/h2-6H,1H3,(H,19,21).
What are the key properties of 2-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-6-methylbenzonitrile?
2-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-6-methylbenzonitrile has a molecular weight of 301.32 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-6-methylbenzonitrile is sourced from PubChem (CID 107799531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).