3-(2,6-dibromophenyl)-4,5-difluoro-1H-benzimidazole-2-thione

C13H6Br2F2N2S — CID 107601231

IUPAC3-(2,6-dibromophenyl)-4,5-difluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2[nH]c(=S)n(-c3c(Br)cccc3Br)c2c1F
InChIInChI=1S/C13H6Br2F2N2S/c14-6-2-1-3-7(15)11(6)19-12-9(18-13(19)20)5-4-8(16)10(12)17/h1-5H,(H,18,20)
InChIKeyNJLWULIAMOSAPH-UHFFFAOYSA-N
MW420.08 g/mol
LogP5.49
Rot. Bonds1

About 3-(2,6-dibromophenyl)-4,5-difluoro-1H-benzimidazole-2-thione

3-(2,6-dibromophenyl)-4,5-difluoro-1H-benzimidazole-2-thione (PubChem CID 107601231) has the molecular formula C13H6Br2F2N2S and a molecular weight of 420.08 g/mol. Its IUPAC name is 3-(2,6-dibromophenyl)-4,5-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,6-dibromophenyl)-4,5-difluoro-1H-benzimidazole-2-thione
PubChem CID107601231
Molecular FormulaC13H6Br2F2N2S
Molecular Weight420.08 g/mol
Exact Mass417.86
IUPAC Name3-(2,6-dibromophenyl)-4,5-difluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2[nH]c(=S)n(-c3c(Br)cccc3Br)c2c1F
InChIInChI=1S/C13H6Br2F2N2S/c14-6-2-1-3-7(15)11(6)19-12-9(18-13(19)20)5-4-8(16)10(12)17/h1-5H,(H,18,20)
InChIKeyNJLWULIAMOSAPH-UHFFFAOYSA-N
XLogP5.49
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.08
LogP ≤ 55.49
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

2-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-6-methylbenzonitrile
CID 107799531
3-(3-bromo-5-methylphenyl)-4,5-difluoro-1H-benzimidazole-2-thione
CID 107584314
3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione
CID 107601291
3-(2-bromo-6-fluorophenyl)-5-methyl-1H-benzimidazole-2-thione
CID 107601278
4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 63547625
3-(2,6-dibromophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 107601269
6-bromo-3-(2-bromo-6-fluorophenyl)-1H-benzimidazole-2-thione
CID 107601282
4,5-difluoro-3-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole-2-thione
CID 62531346
3-cyclobutyl-4,5-difluoro-1H-benzimidazole-2-thione
CID 62532538
6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088010
3-(2,6-dimethylphenyl)-4,5-difluoro-1H-benzimidazol-2-one
CID 110491340
3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107809056

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dibromophenyl)-4,5-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,6-dibromophenyl)-4,5-difluoro-1H-benzimidazole-2-thione (CID 107601231) is 3-(2,6-dibromophenyl)-4,5-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,6-dibromophenyl)-4,5-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,6-dibromophenyl)-4,5-difluoro-1H-benzimidazole-2-thione is Fc1ccc2[nH]c(=S)n(-c3c(Br)cccc3Br)c2c1F.
What is the InChIKey of 3-(2,6-dibromophenyl)-4,5-difluoro-1H-benzimidazole-2-thione?
The InChIKey is NJLWULIAMOSAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2F2N2S/c14-6-2-1-3-7(15)11(6)19-12-9(18-13(19)20)5-4-8(16)10(12)17/h1-5H,(H,18,20).
What are the key properties of 3-(2,6-dibromophenyl)-4,5-difluoro-1H-benzimidazole-2-thione?
3-(2,6-dibromophenyl)-4,5-difluoro-1H-benzimidazole-2-thione has a molecular weight of 420.08 g/mol, XLogP of 5.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dibromophenyl)-4,5-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 107601231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).