3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione

C13H6Cl2F2N2S — CID 115508442

IUPAC3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
SMILESFc1cc(F)c2[nH]c(=S)n(-c3c(Cl)cccc3Cl)c2c1
InChIInChI=1S/C13H6Cl2F2N2S/c14-7-2-1-3-8(15)12(7)19-10-5-6(16)4-9(17)11(10)18-13(19)20/h1-5H,(H,18,20)
InChIKeyGWWBHQBUCVZKJK-UHFFFAOYSA-N
MW331.17 g/mol
LogP5.27
Rot. Bonds1

About 3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione

3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione (PubChem CID 115508442) has the molecular formula C13H6Cl2F2N2S and a molecular weight of 331.17 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
PubChem CID115508442
Molecular FormulaC13H6Cl2F2N2S
Molecular Weight331.17 g/mol
Exact Mass329.96
IUPAC Name3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
SMILESFc1cc(F)c2[nH]c(=S)n(-c3c(Cl)cccc3Cl)c2c1
InChIInChI=1S/C13H6Cl2F2N2S/c14-7-2-1-3-8(15)12(7)19-10-5-6(16)4-9(17)11(10)18-13(19)20/h1-5H,(H,18,20)
InChIKeyGWWBHQBUCVZKJK-UHFFFAOYSA-N
XLogP5.27
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.17
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 107575814
5,7-difluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 115508287
7-chloro-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836216
7-chloro-3-(3,5-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836238
3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 83087303
7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 104836172
7-chloro-3-(3-fluoro-5-methylphenyl)-1H-benzimidazole-2-thione
CID 104836550
4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile
CID 115508494
3-(4-bromo-3-methylphenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508119
5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 115508093
3-(2,4-difluorophenyl)-7-fluoro-1H-benzimidazole-2-thione
CID 60789138
5,6-dichloro-3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 83074467

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione (CID 115508442) is 3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione is Fc1cc(F)c2[nH]c(=S)n(-c3c(Cl)cccc3Cl)c2c1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The InChIKey is GWWBHQBUCVZKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F2N2S/c14-7-2-1-3-8(15)12(7)19-10-5-6(16)4-9(17)11(10)18-13(19)20/h1-5H,(H,18,20).
What are the key properties of 3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione?
3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione has a molecular weight of 331.17 g/mol, XLogP of 5.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 115508442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).