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

C13H11BrN4S — CID 79306169

IUPAC6-bromo-3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCC(c1cccnc1)n1c(=S)[nH]c2cc(Br)cnc21
InChIInChI=1S/C13H11BrN4S/c1-8(9-3-2-4-15-6-9)18-12-11(17-13(18)19)5-10(14)7-16-12/h2-8H,1H3,(H,17,19)
InChIKeyWAZJQKWRRCRUBS-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.86
Rot. Bonds2

About 6-bromo-3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione

6-bromo-3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79306169) has the molecular formula C13H11BrN4S and a molecular weight of 335.23 g/mol. Its IUPAC name is 6-bromo-3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79306169
Molecular FormulaC13H11BrN4S
Molecular Weight335.23 g/mol
Exact Mass333.99
IUPAC Name6-bromo-3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCC(c1cccnc1)n1c(=S)[nH]c2cc(Br)cnc21
InChIInChI=1S/C13H11BrN4S/c1-8(9-3-2-4-15-6-9)18-12-11(17-13(18)19)5-10(14)7-16-12/h2-8H,1H3,(H,17,19)
InChIKeyWAZJQKWRRCRUBS-UHFFFAOYSA-N
XLogP3.86
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.86
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-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79290115
6-bromo-3-butan-2-yl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306746
6-bromo-3-(1-cyclopropylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306312
6-methyl-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 43661027
2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-N,N-dimethylpropanamide
CID 79306682
6-bromo-3-[1-(1,3-thiazol-2-yl)propyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306184
7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 60790254
6-fluoro-5-methoxy-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 63598387
6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 114956834
methyl 2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-4-methylpentanoate
CID 79306983
6-bromo-3-ethyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306089
3-ethyl-1-methyl-6-(1-pyridin-3-ylethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79302146

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-bromo-3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 79306169) is 6-bromo-3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-bromo-3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-bromo-3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione is CC(c1cccnc1)n1c(=S)[nH]c2cc(Br)cnc21.
What is the InChIKey of 6-bromo-3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is WAZJQKWRRCRUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4S/c1-8(9-3-2-4-15-6-9)18-12-11(17-13(18)19)5-10(14)7-16-12/h2-8H,1H3,(H,17,19).
What are the key properties of 6-bromo-3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
6-bromo-3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 335.23 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79306169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).