3-(3-bromo-5-methylphenyl)-4,5-difluoro-1H-benzimidazole-2-thione

C14H9BrF2N2S — CID 107584314

IUPAC3-(3-bromo-5-methylphenyl)-4,5-difluoro-1H-benzimidazole-2-thione
SMILESCc1cc(Br)cc(-n2c(=S)[nH]c3ccc(F)c(F)c32)c1
InChIInChI=1S/C14H9BrF2N2S/c1-7-4-8(15)6-9(5-7)19-13-11(18-14(19)20)3-2-10(16)12(13)17/h2-6H,1H3,(H,18,20)
InChIKeyVDOWASALKNYQKX-UHFFFAOYSA-N
MW355.21 g/mol
LogP5.04
Rot. Bonds1

About 3-(3-bromo-5-methylphenyl)-4,5-difluoro-1H-benzimidazole-2-thione

3-(3-bromo-5-methylphenyl)-4,5-difluoro-1H-benzimidazole-2-thione (PubChem CID 107584314) has the molecular formula C14H9BrF2N2S and a molecular weight of 355.21 g/mol. Its IUPAC name is 3-(3-bromo-5-methylphenyl)-4,5-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-bromo-5-methylphenyl)-4,5-difluoro-1H-benzimidazole-2-thione
PubChem CID107584314
Molecular FormulaC14H9BrF2N2S
Molecular Weight355.21 g/mol
Exact Mass353.96
IUPAC Name3-(3-bromo-5-methylphenyl)-4,5-difluoro-1H-benzimidazole-2-thione
SMILESCc1cc(Br)cc(-n2c(=S)[nH]c3ccc(F)c(F)c32)c1
InChIInChI=1S/C14H9BrF2N2S/c1-7-4-8(15)6-9(5-7)19-13-11(18-14(19)20)3-2-10(16)12(13)17/h2-6H,1H3,(H,18,20)
InChIKeyVDOWASALKNYQKX-UHFFFAOYSA-N
XLogP5.04
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.21
LogP ≤ 55.04
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-dimethylphenyl)-4,5-difluoro-1H-benzimidazol-2-one
CID 110491336
4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 63547625
3-(2,6-dibromophenyl)-4,5-difluoro-1H-benzimidazole-2-thione
CID 107601231
3-(3-fluoro-5-methylphenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551997
3-(3-bromo-5-methylphenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 107584342
3-(3-bromo-5-methylphenyl)-4-methyl-1H-imidazole-2-thione
CID 107576722
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-(3-bromo-5-methylphenyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 107584319
2-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-6-methylbenzonitrile
CID 107799531
3-(3-bromo-5-methoxyphenyl)-5-methyl-1H-benzimidazole-2-thione
CID 82860890
3-(3,5-difluorophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 115551666

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methylphenyl)-4,5-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-bromo-5-methylphenyl)-4,5-difluoro-1H-benzimidazole-2-thione (CID 107584314) is 3-(3-bromo-5-methylphenyl)-4,5-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-bromo-5-methylphenyl)-4,5-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-bromo-5-methylphenyl)-4,5-difluoro-1H-benzimidazole-2-thione is Cc1cc(Br)cc(-n2c(=S)[nH]c3ccc(F)c(F)c32)c1.
What is the InChIKey of 3-(3-bromo-5-methylphenyl)-4,5-difluoro-1H-benzimidazole-2-thione?
The InChIKey is VDOWASALKNYQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2S/c1-7-4-8(15)6-9(5-7)19-13-11(18-14(19)20)3-2-10(16)12(13)17/h2-6H,1H3,(H,18,20).
What are the key properties of 3-(3-bromo-5-methylphenyl)-4,5-difluoro-1H-benzimidazole-2-thione?
3-(3-bromo-5-methylphenyl)-4,5-difluoro-1H-benzimidazole-2-thione has a molecular weight of 355.21 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-methylphenyl)-4,5-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 107584314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).