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

C13H9Br2N3OS — CID 79306026

IUPAC6-bromo-3-(5-bromo-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc(Br)cc1-n1c(=S)[nH]c2cc(Br)cnc21
InChIInChI=1S/C13H9Br2N3OS/c1-19-11-3-2-7(14)5-10(11)18-12-9(17-13(18)20)4-8(15)6-16-12/h2-6H,1H3,(H,17,20)
InChIKeyDSYMGFDJTOJBLF-UHFFFAOYSA-N
MW415.11 g/mol
LogP4.62
Rot. Bonds2

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

6-bromo-3-(5-bromo-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79306026) has the molecular formula C13H9Br2N3OS and a molecular weight of 415.11 g/mol. Its IUPAC name is 6-bromo-3-(5-bromo-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-3-(5-bromo-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79306026
Molecular FormulaC13H9Br2N3OS
Molecular Weight415.11 g/mol
Exact Mass412.88
IUPAC Name6-bromo-3-(5-bromo-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc(Br)cc1-n1c(=S)[nH]c2cc(Br)cnc21
InChIInChI=1S/C13H9Br2N3OS/c1-19-11-3-2-7(14)5-10(11)18-12-9(17-13(18)20)4-8(15)6-16-12/h2-6H,1H3,(H,17,20)
InChIKeyDSYMGFDJTOJBLF-UHFFFAOYSA-N
XLogP4.62
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.11
LogP ≤ 54.62
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 6-bromo-3-(5-bromo-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-bromo-3-(5-bromo-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 79306026) is 6-bromo-3-(5-bromo-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-bromo-3-(5-bromo-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-bromo-3-(5-bromo-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione is COc1ccc(Br)cc1-n1c(=S)[nH]c2cc(Br)cnc21.
What is the InChIKey of 6-bromo-3-(5-bromo-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is DSYMGFDJTOJBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2N3OS/c1-19-11-3-2-7(14)5-10(11)18-12-9(17-13(18)20)4-8(15)6-16-12/h2-6H,1H3,(H,17,20).
What are the key properties of 6-bromo-3-(5-bromo-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
6-bromo-3-(5-bromo-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 415.11 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(5-bromo-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79306026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).