3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione

C14H11F2N3OS — CID 3003000

IUPAC3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(Cc3c(F)cccc3F)c2n1
InChIInChI=1S/C14H11F2N3OS/c1-20-12-6-5-11-13(18-12)19(14(21)17-11)7-8-9(15)3-2-4-10(8)16/h2-6H,7H2,1H3,(H,17,21)
InChIKeyRIZCOYNHVBFQIO-UHFFFAOYSA-N
MW307.32 g/mol
LogP3.43
Rot. Bonds3

About 3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione

3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 3003000) has the molecular formula C14H11F2N3OS and a molecular weight of 307.32 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID3003000
Molecular FormulaC14H11F2N3OS
Molecular Weight307.32 g/mol
Exact Mass307.06
IUPAC Name3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(Cc3c(F)cccc3F)c2n1
InChIInChI=1S/C14H11F2N3OS/c1-20-12-6-5-11-13(18-12)19(14(21)17-11)7-8-9(15)3-2-4-10(8)16/h2-6H,7H2,1H3,(H,17,21)
InChIKeyRIZCOYNHVBFQIO-UHFFFAOYSA-N
XLogP3.43
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.43
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-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione (CID 3003000) is 3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione is COc1ccc2[nH]c(=S)n(Cc3c(F)cccc3F)c2n1.
What is the InChIKey of 3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is RIZCOYNHVBFQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3OS/c1-20-12-6-5-11-13(18-12)19(14(21)17-11)7-8-9(15)3-2-4-10(8)16/h2-6H,7H2,1H3,(H,17,21).
What are the key properties of 3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 307.32 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 3003000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).