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

C11H13N3OS — CID 79289718

IUPAC3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESS=c1[nH]c2cccnc2n1C1CCOCC1
InChIInChI=1S/C11H13N3OS/c16-11-13-9-2-1-5-12-10(9)14(11)8-3-6-15-7-4-8/h1-2,5,8H,3-4,6-7H2,(H,13,16)
InChIKeyZGXWIRYIMWYECZ-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.45
Rot. Bonds1

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

3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79289718) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79289718
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESS=c1[nH]c2cccnc2n1C1CCOCC1
InChIInChI=1S/C11H13N3OS/c16-11-13-9-2-1-5-12-10(9)14(11)8-3-6-15-7-4-8/h1-2,5,8H,3-4,6-7H2,(H,13,16)
InChIKeyZGXWIRYIMWYECZ-UHFFFAOYSA-N
XLogP2.45
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.45
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-(4-methylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289629
3-(3,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289407
3-(2,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289322
5-methoxy-3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321738
3-(oxan-4-yl)-2-(piperidin-4-ylmethyl)imidazo[4,5-b]pyridine
CID 117161522
4-chloro-3-(oxolan-3-yl)-1H-benzimidazole-2-thione
CID 80713542
2-tert-butyl-3-(oxan-4-yl)imidazo[4,5-b]pyridine
CID 117166329
3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 80712974
3-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138659
3-cyclopropyl-2-(oxan-4-yl)imidazo[4,5-b]pyridine
CID 117160990
3-cyclopentyl-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79293834
3-(2-methylprop-2-enyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 114617898

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 79289718) is 3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione is S=c1[nH]c2cccnc2n1C1CCOCC1.
What is the InChIKey of 3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is ZGXWIRYIMWYECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c16-11-13-9-2-1-5-12-10(9)14(11)8-3-6-15-7-4-8/h1-2,5,8H,3-4,6-7H2,(H,13,16).
What are the key properties of 3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 235.31 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79289718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).