6-bromo-3-(2,5-difluoro-4-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione

C13H8BrF2N3S — CID 103586557

IUPAC6-bromo-3-(2,5-difluoro-4-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1cc(F)c(-n2c(=S)[nH]c3cc(Br)cnc32)cc1F
InChIInChI=1S/C13H8BrF2N3S/c1-6-2-9(16)11(4-8(6)15)19-12-10(18-13(19)20)3-7(14)5-17-12/h2-5H,1H3,(H,18,20)
InChIKeyOTHUPRHQXQVVTK-UHFFFAOYSA-N
MW356.20 g/mol
LogP4.43
Rot. Bonds1

About 6-bromo-3-(2,5-difluoro-4-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione

6-bromo-3-(2,5-difluoro-4-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 103586557) has the molecular formula C13H8BrF2N3S and a molecular weight of 356.20 g/mol. Its IUPAC name is 6-bromo-3-(2,5-difluoro-4-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-3-(2,5-difluoro-4-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID103586557
Molecular FormulaC13H8BrF2N3S
Molecular Weight356.20 g/mol
Exact Mass354.96
IUPAC Name6-bromo-3-(2,5-difluoro-4-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1cc(F)c(-n2c(=S)[nH]c3cc(Br)cnc32)cc1F
InChIInChI=1S/C13H8BrF2N3S/c1-6-2-9(16)11(4-8(6)15)19-12-10(18-13(19)20)3-7(14)5-17-12/h2-5H,1H3,(H,18,20)
InChIKeyOTHUPRHQXQVVTK-UHFFFAOYSA-N
XLogP4.43
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-bromo-3-(2,5-difluoro-4-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione with MolForge

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Related Compounds

6-bromo-3-(5-bromo-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306026
6-bromo-3-(2,4-dichlorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79307042
6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 103586540
6-bromo-3-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79278571
3-(2,5-difluorophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79294055
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107613783
3-(5-bromo-2-chlorophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79301383
9-(2,5-difluoro-4-methylphenyl)-6-methoxy-7H-purine-8-thione
CID 103586535
6-bromo-3-ethyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306089
3-(2-bromo-5-methylphenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 82757262
3-(2,4-dimethylphenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79293547
3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione
CID 103586537

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2,5-difluoro-4-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-bromo-3-(2,5-difluoro-4-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 103586557) is 6-bromo-3-(2,5-difluoro-4-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-bromo-3-(2,5-difluoro-4-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-bromo-3-(2,5-difluoro-4-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione is Cc1cc(F)c(-n2c(=S)[nH]c3cc(Br)cnc32)cc1F.
What is the InChIKey of 6-bromo-3-(2,5-difluoro-4-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is OTHUPRHQXQVVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2N3S/c1-6-2-9(16)11(4-8(6)15)19-12-10(18-13(19)20)3-7(14)5-17-12/h2-5H,1H3,(H,18,20).
What are the key properties of 6-bromo-3-(2,5-difluoro-4-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
6-bromo-3-(2,5-difluoro-4-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 356.20 g/mol, XLogP of 4.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2,5-difluoro-4-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 103586557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).