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

C13H12N4S — CID 79290115

IUPAC3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCC(c1cccnc1)n1c(=S)[nH]c2cccnc21
InChIInChI=1S/C13H12N4S/c1-9(10-4-2-6-14-8-10)17-12-11(16-13(17)18)5-3-7-15-12/h2-9H,1H3,(H,16,18)
InChIKeyWRJCKLBHOKXYOQ-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.10
Rot. Bonds2

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

3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79290115) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79290115
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCC(c1cccnc1)n1c(=S)[nH]c2cccnc21
InChIInChI=1S/C13H12N4S/c1-9(10-4-2-6-14-8-10)17-12-11(16-13(17)18)5-3-7-15-12/h2-9H,1H3,(H,16,18)
InChIKeyWRJCKLBHOKXYOQ-UHFFFAOYSA-N
XLogP3.10
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 79290115) is 3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione is CC(c1cccnc1)n1c(=S)[nH]c2cccnc21.
What is the InChIKey of 3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is WRJCKLBHOKXYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-9(10-4-2-6-14-8-10)17-12-11(16-13(17)18)5-3-7-15-12/h2-9H,1H3,(H,16,18).
What are the key properties of 3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 256.33 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79290115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).