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

C13H8F3N3OS — CID 115321991

IUPAC5-methoxy-3-(2,4,6-trifluorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(-c3c(F)cc(F)cc3F)c2n1
InChIInChI=1S/C13H8F3N3OS/c1-20-10-3-2-9-12(18-10)19(13(21)17-9)11-7(15)4-6(14)5-8(11)16/h2-5H,1H3,(H,17,21)
InChIKeyMMPOIYHVVVHDRT-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.51
Rot. Bonds2

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

5-methoxy-3-(2,4,6-trifluorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 115321991) has the molecular formula C13H8F3N3OS and a molecular weight of 311.29 g/mol. Its IUPAC name is 5-methoxy-3-(2,4,6-trifluorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name5-methoxy-3-(2,4,6-trifluorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID115321991
Molecular FormulaC13H8F3N3OS
Molecular Weight311.29 g/mol
Exact Mass311.03
IUPAC Name5-methoxy-3-(2,4,6-trifluorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(-c3c(F)cc(F)cc3F)c2n1
InChIInChI=1S/C13H8F3N3OS/c1-20-10-3-2-9-12(18-10)19(13(21)17-9)11-7(15)4-6(14)5-8(11)16/h2-5H,1H3,(H,17,21)
InChIKeyMMPOIYHVVVHDRT-UHFFFAOYSA-N
XLogP3.51
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-difluorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321675
3-(2-chloro-5-fluorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 107529230
5-methoxy-3-(4-methylsulfanylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321666
3-(3,4-dimethylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321690
3-(3-bromo-4-methoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321988
3-[4-(dimethylamino)phenyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321740
5-methoxy-3-(1-methylpyrazol-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 113286823
5-methoxy-3-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 113286822
3-(5-bromo-2-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321742
3-(4-bromo-2-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321672
3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 107613876
3-(2,6-difluorophenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138584

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-(2,4,6-trifluorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 5-methoxy-3-(2,4,6-trifluorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 115321991) is 5-methoxy-3-(2,4,6-trifluorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 5-methoxy-3-(2,4,6-trifluorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 5-methoxy-3-(2,4,6-trifluorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione is COc1ccc2[nH]c(=S)n(-c3c(F)cc(F)cc3F)c2n1.
What is the InChIKey of 5-methoxy-3-(2,4,6-trifluorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is MMPOIYHVVVHDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3OS/c1-20-10-3-2-9-12(18-10)19(13(21)17-9)11-7(15)4-6(14)5-8(11)16/h2-5H,1H3,(H,17,21).
What are the key properties of 5-methoxy-3-(2,4,6-trifluorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
5-methoxy-3-(2,4,6-trifluorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 311.29 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(2,4,6-trifluorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 115321991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).