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

C14H12BrN3OS — CID 81137985

IUPAC3-(3-bromo-4-methoxyphenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc(-n2c(=S)[nH]c3ccc(C)nc32)cc1Br
InChIInChI=1S/C14H12BrN3OS/c1-8-3-5-11-13(16-8)18(14(20)17-11)9-4-6-12(19-2)10(15)7-9/h3-7H,1-2H3,(H,17,20)
InChIKeyYKQZERMNUIYXDH-UHFFFAOYSA-N
MW350.24 g/mol
LogP4.16
Rot. Bonds2

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

3-(3-bromo-4-methoxyphenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 81137985) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID81137985
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name3-(3-bromo-4-methoxyphenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc(-n2c(=S)[nH]c3ccc(C)nc32)cc1Br
InChIInChI=1S/C14H12BrN3OS/c1-8-3-5-11-13(16-8)18(14(20)17-11)9-4-6-12(19-2)10(15)7-9/h3-7H,1-2H3,(H,17,20)
InChIKeyYKQZERMNUIYXDH-UHFFFAOYSA-N
XLogP4.16
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 54.16
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-(3-bromo-4-methoxyphenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione (CID 81137985) is 3-(3-bromo-4-methoxyphenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione is COc1ccc(-n2c(=S)[nH]c3ccc(C)nc32)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is YKQZERMNUIYXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c1-8-3-5-11-13(16-8)18(14(20)17-11)9-4-6-12(19-2)10(15)7-9/h3-7H,1-2H3,(H,17,20).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
3-(3-bromo-4-methoxyphenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 350.24 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 81137985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).