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

C13H9F2N3S — CID 82820193

IUPAC3-(2,6-difluoro-3-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1ccc(F)c(-n2c(=S)[nH]c3cccnc32)c1F
InChIInChI=1S/C13H9F2N3S/c1-7-4-5-8(14)11(10(7)15)18-12-9(17-13(18)19)3-2-6-16-12/h2-6H,1H3,(H,17,19)
InChIKeyBARFACJEIMEYBM-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.67
Rot. Bonds1

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

3-(2,6-difluoro-3-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 82820193) has the molecular formula C13H9F2N3S and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-(2,6-difluoro-3-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-(2,6-difluoro-3-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID82820193
Molecular FormulaC13H9F2N3S
Molecular Weight277.30 g/mol
Exact Mass277.05
IUPAC Name3-(2,6-difluoro-3-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1ccc(F)c(-n2c(=S)[nH]c3cccnc32)c1F
InChIInChI=1S/C13H9F2N3S/c1-7-4-5-8(14)11(10(7)15)18-12-9(17-13(18)19)3-2-6-16-12/h2-6H,1H3,(H,17,19)
InChIKeyBARFACJEIMEYBM-UHFFFAOYSA-N
XLogP3.67
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-3-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-(2,6-difluoro-3-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 82820193) is 3-(2,6-difluoro-3-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-(2,6-difluoro-3-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-(2,6-difluoro-3-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione is Cc1ccc(F)c(-n2c(=S)[nH]c3cccnc32)c1F.
What is the InChIKey of 3-(2,6-difluoro-3-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is BARFACJEIMEYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3S/c1-7-4-5-8(14)11(10(7)15)18-12-9(17-13(18)19)3-2-6-16-12/h2-6H,1H3,(H,17,19).
What are the key properties of 3-(2,6-difluoro-3-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
3-(2,6-difluoro-3-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 277.30 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-3-methylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 82820193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).