6-bromo-3-[1-(1,3-thiazol-2-yl)propyl]-1H-imidazo[4,5-b]pyridine-2-thione

C12H11BrN4S2 — CID 79306184

IUPAC6-bromo-3-[1-(1,3-thiazol-2-yl)propyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCCC(c1nccs1)n1c(=S)[nH]c2cc(Br)cnc21
InChIInChI=1S/C12H11BrN4S2/c1-2-9(11-14-3-4-19-11)17-10-8(16-12(17)18)5-7(13)6-15-10/h3-6,9H,2H2,1H3,(H,16,18)
InChIKeyXSSZMCWCYHURKX-UHFFFAOYSA-N
MW355.29 g/mol
LogP4.31
Rot. Bonds3

About 6-bromo-3-[1-(1,3-thiazol-2-yl)propyl]-1H-imidazo[4,5-b]pyridine-2-thione

6-bromo-3-[1-(1,3-thiazol-2-yl)propyl]-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79306184) has the molecular formula C12H11BrN4S2 and a molecular weight of 355.29 g/mol. Its IUPAC name is 6-bromo-3-[1-(1,3-thiazol-2-yl)propyl]-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-3-[1-(1,3-thiazol-2-yl)propyl]-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79306184
Molecular FormulaC12H11BrN4S2
Molecular Weight355.29 g/mol
Exact Mass353.96
IUPAC Name6-bromo-3-[1-(1,3-thiazol-2-yl)propyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCCC(c1nccs1)n1c(=S)[nH]c2cc(Br)cnc21
InChIInChI=1S/C12H11BrN4S2/c1-2-9(11-14-3-4-19-11)17-10-8(16-12(17)18)5-7(13)6-15-10/h3-6,9H,2H2,1H3,(H,16,18)
InChIKeyXSSZMCWCYHURKX-UHFFFAOYSA-N
XLogP4.31
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-bromo-3-[1-(1,3-thiazol-2-yl)propyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-bromo-3-[1-(1,3-thiazol-2-yl)propyl]-1H-imidazo[4,5-b]pyridine-2-thione (CID 79306184) is 6-bromo-3-[1-(1,3-thiazol-2-yl)propyl]-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-bromo-3-[1-(1,3-thiazol-2-yl)propyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-bromo-3-[1-(1,3-thiazol-2-yl)propyl]-1H-imidazo[4,5-b]pyridine-2-thione is CCC(c1nccs1)n1c(=S)[nH]c2cc(Br)cnc21.
What is the InChIKey of 6-bromo-3-[1-(1,3-thiazol-2-yl)propyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is XSSZMCWCYHURKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4S2/c1-2-9(11-14-3-4-19-11)17-10-8(16-12(17)18)5-7(13)6-15-10/h3-6,9H,2H2,1H3,(H,16,18).
What are the key properties of 6-bromo-3-[1-(1,3-thiazol-2-yl)propyl]-1H-imidazo[4,5-b]pyridine-2-thione?
6-bromo-3-[1-(1,3-thiazol-2-yl)propyl]-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 355.29 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[1-(1,3-thiazol-2-yl)propyl]-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79306184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).