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

C13H9BrFN3OS — CID 79306019

IUPAC6-bromo-3-(3-fluoro-4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(Br)cnc32)cc1F
InChIInChI=1S/C13H9BrFN3OS/c1-19-11-3-2-8(5-9(11)15)18-12-10(17-13(18)20)4-7(14)6-16-12/h2-6H,1H3,(H,17,20)
InChIKeyBXTZALXCKFXAAO-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.99
Rot. Bonds2

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

6-bromo-3-(3-fluoro-4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79306019) has the molecular formula C13H9BrFN3OS and a molecular weight of 354.20 g/mol. Its IUPAC name is 6-bromo-3-(3-fluoro-4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-3-(3-fluoro-4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79306019
Molecular FormulaC13H9BrFN3OS
Molecular Weight354.20 g/mol
Exact Mass352.96
IUPAC Name6-bromo-3-(3-fluoro-4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc(-n2c(=S)[nH]c3cc(Br)cnc32)cc1F
InChIInChI=1S/C13H9BrFN3OS/c1-19-11-3-2-8(5-9(11)15)18-12-10(17-13(18)20)4-7(14)6-16-12/h2-6H,1H3,(H,17,20)
InChIKeyBXTZALXCKFXAAO-UHFFFAOYSA-N
XLogP3.99
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(3-fluoro-4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-bromo-3-(3-fluoro-4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 79306019) is 6-bromo-3-(3-fluoro-4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-bromo-3-(3-fluoro-4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-bromo-3-(3-fluoro-4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione is COc1ccc(-n2c(=S)[nH]c3cc(Br)cnc32)cc1F.
What is the InChIKey of 6-bromo-3-(3-fluoro-4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is BXTZALXCKFXAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3OS/c1-19-11-3-2-8(5-9(11)15)18-12-10(17-13(18)20)4-7(14)6-16-12/h2-6H,1H3,(H,17,20).
What are the key properties of 6-bromo-3-(3-fluoro-4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione?
6-bromo-3-(3-fluoro-4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 354.20 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(3-fluoro-4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79306019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).