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

C15H16N4OS — CID 115321740

IUPAC3-[4-(dimethylamino)phenyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(-c3ccc(N(C)C)cc3)c2n1
InChIInChI=1S/C15H16N4OS/c1-18(2)10-4-6-11(7-5-10)19-14-12(16-15(19)21)8-9-13(17-14)20-3/h4-9H,1-3H3,(H,16,21)
InChIKeyHPQPTHTXEBSDEI-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.16
Rot. Bonds3

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

3-[4-(dimethylamino)phenyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 115321740) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID115321740
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name3-[4-(dimethylamino)phenyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(-c3ccc(N(C)C)cc3)c2n1
InChIInChI=1S/C15H16N4OS/c1-18(2)10-4-6-11(7-5-10)19-14-12(16-15(19)21)8-9-13(17-14)20-3/h4-9H,1-3H3,(H,16,21)
InChIKeyHPQPTHTXEBSDEI-UHFFFAOYSA-N
XLogP3.16
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-3-(4-methylsulfanylphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321666
3-(3-bromo-4-methoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321988
3-(3,4-dimethylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321690
5-methoxy-3-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 113286822
3-(4-bromo-3-chlorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 107613876
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-(2,4,6-trifluorophenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321991
3-(4-bromo-2-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321672
3-(5-bromo-2-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321742
3-(2-ethoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321671
3-(2-chloro-5-fluorophenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 107529230

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione (CID 115321740) is 3-[4-(dimethylamino)phenyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione is COc1ccc2[nH]c(=S)n(-c3ccc(N(C)C)cc3)c2n1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is HPQPTHTXEBSDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-18(2)10-4-6-11(7-5-10)19-14-12(16-15(19)21)8-9-13(17-14)20-3/h4-9H,1-3H3,(H,16,21).
What are the key properties of 3-[4-(dimethylamino)phenyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
3-[4-(dimethylamino)phenyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 300.39 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 115321740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).