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

C14H11F2N3OS — CID 103586552

IUPAC3-(2,5-difluoro-4-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(-c3cc(F)c(C)cc3F)c2n1
InChIInChI=1S/C14H11F2N3OS/c1-7-5-9(16)11(6-8(7)15)19-13-10(17-14(19)21)3-4-12(18-13)20-2/h3-6H,1-2H3,(H,17,21)
InChIKeyKMMLNEMVXJWZBA-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.68
Rot. Bonds2

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

3-(2,5-difluoro-4-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 103586552) has the molecular formula C14H11F2N3OS and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-(2,5-difluoro-4-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID103586552
Molecular FormulaC14H11F2N3OS
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name3-(2,5-difluoro-4-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(-c3cc(F)c(C)cc3F)c2n1
InChIInChI=1S/C14H11F2N3OS/c1-7-5-9(16)11(6-8(7)15)19-13-10(17-14(19)21)3-4-12(18-13)20-2/h3-6H,1-2H3,(H,17,21)
InChIKeyKMMLNEMVXJWZBA-UHFFFAOYSA-N
XLogP3.68
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.68
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-(2,5-difluoro-4-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-(2,5-difluoro-4-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione (CID 103586552) is 3-(2,5-difluoro-4-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-(2,5-difluoro-4-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-(2,5-difluoro-4-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione is COc1ccc2[nH]c(=S)n(-c3cc(F)c(C)cc3F)c2n1.
What is the InChIKey of 3-(2,5-difluoro-4-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is KMMLNEMVXJWZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3OS/c1-7-5-9(16)11(6-8(7)15)19-13-10(17-14(19)21)3-4-12(18-13)20-2/h3-6H,1-2H3,(H,17,21).
What are the key properties of 3-(2,5-difluoro-4-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
3-(2,5-difluoro-4-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 307.33 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-methylphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 103586552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).