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

C11H12F3N3OS — CID 115520833

IUPAC5-methoxy-3-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(CCCC(F)(F)F)c2n1
InChIInChI=1S/C11H12F3N3OS/c1-18-8-4-3-7-9(16-8)17(10(19)15-7)6-2-5-11(12,13)14/h3-4H,2,5-6H2,1H3,(H,15,19)
InChIKeyAMTDBCNGQBAOOK-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.44
Rot. Bonds4

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

5-methoxy-3-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 115520833) has the molecular formula C11H12F3N3OS and a molecular weight of 291.30 g/mol. Its IUPAC name is 5-methoxy-3-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name5-methoxy-3-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID115520833
Molecular FormulaC11H12F3N3OS
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC Name5-methoxy-3-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(CCCC(F)(F)F)c2n1
InChIInChI=1S/C11H12F3N3OS/c1-18-8-4-3-7-9(16-8)17(10(19)15-7)6-2-5-11(12,13)14/h3-4H,2,5-6H2,1H3,(H,15,19)
InChIKeyAMTDBCNGQBAOOK-UHFFFAOYSA-N
XLogP3.44
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.44
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-cyclopropylethyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 113286821
5-methoxy-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321762
5-methoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321867
5-methoxy-3-(2-pyridin-2-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321614
3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 107850902
5-methoxy-3-(pyridin-3-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321637
5-methoxy-3-[(3-methylphenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321749
4-[(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]-3H-1,3-thiazol-2-one
CID 106382474
3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 105419282
3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea
CID 83115096
6-methoxy-9-(4,4,4-trifluorobutyl)-7H-purine-8-thione
CID 115520838
2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-5-carbonitrile
CID 104714600

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 5-methoxy-3-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 115520833) is 5-methoxy-3-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 5-methoxy-3-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 5-methoxy-3-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridine-2-thione is COc1ccc2[nH]c(=S)n(CCCC(F)(F)F)c2n1.
What is the InChIKey of 5-methoxy-3-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is AMTDBCNGQBAOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3OS/c1-18-8-4-3-7-9(16-8)17(10(19)15-7)6-2-5-11(12,13)14/h3-4H,2,5-6H2,1H3,(H,15,19).
What are the key properties of 5-methoxy-3-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridine-2-thione?
5-methoxy-3-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 291.30 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 115520833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).