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

C14H12BrN3OS — CID 115321672

IUPAC3-(4-bromo-2-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(-c3ccc(Br)cc3C)c2n1
InChIInChI=1S/C14H12BrN3OS/c1-8-7-9(15)3-5-11(8)18-13-10(16-14(18)20)4-6-12(17-13)19-2/h3-7H,1-2H3,(H,16,20)
InChIKeyKKCITPKFEDYNLW-UHFFFAOYSA-N
MW350.24 g/mol
LogP4.16
Rot. Bonds2

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

3-(4-bromo-2-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 115321672) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is 3-(4-bromo-2-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-(4-bromo-2-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID115321672
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name3-(4-bromo-2-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(-c3ccc(Br)cc3C)c2n1
InChIInChI=1S/C14H12BrN3OS/c1-8-7-9(15)3-5-11(8)18-13-10(16-14(18)20)4-6-12(17-13)19-2/h3-7H,1-2H3,(H,16,20)
InChIKeyKKCITPKFEDYNLW-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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Related Compounds

3-(5-bromo-2-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321742
3-(3,4-dimethylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321690
3-(3-bromo-4-methoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321988
3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 107613876
3-(2-chloro-5-fluorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 107529230
5-methoxy-3-(2,4,6-trifluorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321991
3-(2-ethoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321671
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-(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
5-methoxy-3-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 113286822

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-(4-bromo-2-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione (CID 115321672) is 3-(4-bromo-2-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-(4-bromo-2-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-(4-bromo-2-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione is COc1ccc2[nH]c(=S)n(-c3ccc(Br)cc3C)c2n1.
What is the InChIKey of 3-(4-bromo-2-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is KKCITPKFEDYNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c1-8-7-9(15)3-5-11(8)18-13-10(16-14(18)20)4-6-12(17-13)19-2/h3-7H,1-2H3,(H,16,20).
What are the key properties of 3-(4-bromo-2-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
3-(4-bromo-2-methylphenyl)-5-methoxy-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-(4-bromo-2-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 115321672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).