3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile

C15H9F2N3S — CID 62532372

IUPAC3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2c(=S)[nH]c3ccc(F)c(F)c32)c1
InChIInChI=1S/C15H9F2N3S/c16-11-4-5-12-14(13(11)17)20(15(21)19-12)8-10-3-1-2-9(6-10)7-18/h1-6H,8H2,(H,19,21)
InChIKeyDGCJUGNENUBPDV-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.90
Rot. Bonds2

About 3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile

3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile (PubChem CID 62532372) has the molecular formula C15H9F2N3S and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile
PubChem CID62532372
Molecular FormulaC15H9F2N3S
Molecular Weight301.32 g/mol
Exact Mass301.05
IUPAC Name3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2c(=S)[nH]c3ccc(F)c(F)c32)c1
InChIInChI=1S/C15H9F2N3S/c16-11-4-5-12-14(13(11)17)20(15(21)19-12)8-10-3-1-2-9(6-10)7-18/h1-6H,8H2,(H,19,21)
InChIKeyDGCJUGNENUBPDV-UHFFFAOYSA-N
XLogP3.90
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.90
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-[(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile
CID 81138209
4-[(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile
CID 62269118
4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 62532205
3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107809056
4,5-difluoro-3-(2-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 62532024
4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 114155408
4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 62532191
3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile
CID 83968887
2-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-6-methylbenzonitrile
CID 107799531
3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 115990809
3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106900293
3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714149

Frequently Asked Questions

What is the IUPAC name of 3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile (CID 62532372) is 3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile is N#Cc1cccc(Cn2c(=S)[nH]c3ccc(F)c(F)c32)c1.
What is the InChIKey of 3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile?
The InChIKey is DGCJUGNENUBPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2N3S/c16-11-4-5-12-14(13(11)17)20(15(21)19-12)8-10-3-1-2-9(6-10)7-18/h1-6H,8H2,(H,19,21).
What are the key properties of 3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile?
3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile has a molecular weight of 301.32 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 62532372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).