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

C14H12BrN3O2S — CID 115321988

IUPAC3-(3-bromo-4-methoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(-c3ccc(OC)c(Br)c3)c2n1
InChIInChI=1S/C14H12BrN3O2S/c1-19-11-5-3-8(7-9(11)15)18-13-10(16-14(18)21)4-6-12(17-13)20-2/h3-7H,1-2H3,(H,16,21)
InChIKeyPUSXJKHWVZYAFR-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.86
Rot. Bonds3

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

3-(3-bromo-4-methoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 115321988) has the molecular formula C14H12BrN3O2S and a molecular weight of 366.24 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID115321988
Molecular FormulaC14H12BrN3O2S
Molecular Weight366.24 g/mol
Exact Mass364.98
IUPAC Name3-(3-bromo-4-methoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(-c3ccc(OC)c(Br)c3)c2n1
InChIInChI=1S/C14H12BrN3O2S/c1-19-11-5-3-8(7-9(11)15)18-13-10(16-14(18)21)4-6-12(17-13)20-2/h3-7H,1-2H3,(H,16,21)
InChIKeyPUSXJKHWVZYAFR-UHFFFAOYSA-N
XLogP3.86
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81137985
3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 107613876
3-(3,4-dimethylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321690
5-methoxy-3-(4-methylsulfanylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321666
3-[4-(dimethylamino)phenyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321740
3-(5-bromo-2-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321742
3-(4-bromo-2-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321672
5-methoxy-3-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 113286822
5-methoxy-3-(2,4,6-trifluorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321991
3-(2,6-difluorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321675
5-methoxy-3-(1-methylpyrazol-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 113286823
3-(2-ethoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321671

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione (CID 115321988) is 3-(3-bromo-4-methoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione is COc1ccc2[nH]c(=S)n(-c3ccc(OC)c(Br)c3)c2n1.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is PUSXJKHWVZYAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2S/c1-19-11-5-3-8(7-9(11)15)18-13-10(16-14(18)21)4-6-12(17-13)20-2/h3-7H,1-2H3,(H,16,21).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
3-(3-bromo-4-methoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 366.24 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 115321988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).