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

C13H12N4OS — CID 115321637

IUPAC5-methoxy-3-(pyridin-3-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(Cc3cccnc3)c2n1
InChIInChI=1S/C13H12N4OS/c1-18-11-5-4-10-12(16-11)17(13(19)15-10)8-9-3-2-6-14-7-9/h2-7H,8H2,1H3,(H,15,19)
InChIKeyXYPVFSVCQHPZCF-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.55
Rot. Bonds3

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

5-methoxy-3-(pyridin-3-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 115321637) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 5-methoxy-3-(pyridin-3-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name5-methoxy-3-(pyridin-3-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID115321637
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name5-methoxy-3-(pyridin-3-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(Cc3cccnc3)c2n1
InChIInChI=1S/C13H12N4OS/c1-18-11-5-4-10-12(16-11)17(13(19)15-10)8-9-3-2-6-14-7-9/h2-7H,8H2,1H3,(H,15,19)
InChIKeyXYPVFSVCQHPZCF-UHFFFAOYSA-N
XLogP2.55
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-3-[(3-methylphenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321749
5-methoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321867
5-methoxy-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321762
5-methoxy-3-(2-pyridin-2-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321614
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115322004
3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 107850902
3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea
CID 83115096
2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one
CID 146309189
4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 17221226
3-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1H-benzimidazole-2-thione
CID 115551903
6-bromo-3-[(6-methoxy-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306401
6-chloro-5-fluoro-3-(pyridin-3-ylmethyl)-1H-benzimidazole-2-thione
CID 66078238

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-(pyridin-3-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 5-methoxy-3-(pyridin-3-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 115321637) is 5-methoxy-3-(pyridin-3-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 5-methoxy-3-(pyridin-3-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 5-methoxy-3-(pyridin-3-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione is COc1ccc2[nH]c(=S)n(Cc3cccnc3)c2n1.
What is the InChIKey of 5-methoxy-3-(pyridin-3-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is XYPVFSVCQHPZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-18-11-5-4-10-12(16-11)17(13(19)15-10)8-9-3-2-6-14-7-9/h2-7H,8H2,1H3,(H,15,19).
What are the key properties of 5-methoxy-3-(pyridin-3-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
5-methoxy-3-(pyridin-3-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 272.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(pyridin-3-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 115321637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).