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

C13H8Cl2FN3S — CID 83077983

IUPAC3-(2,6-dichloro-4-fluorophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1cnc2c(c1)[nH]c(=S)n2-c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C13H8Cl2FN3S/c1-6-2-10-12(17-5-6)19(13(20)18-10)11-8(14)3-7(16)4-9(11)15/h2-5H,1H3,(H,18,20)
InChIKeyKPSJLLHYHOLBJS-UHFFFAOYSA-N
MW328.20 g/mol
LogP4.84
Rot. Bonds1

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

3-(2,6-dichloro-4-fluorophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 83077983) has the molecular formula C13H8Cl2FN3S and a molecular weight of 328.20 g/mol. Its IUPAC name is 3-(2,6-dichloro-4-fluorophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-(2,6-dichloro-4-fluorophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID83077983
Molecular FormulaC13H8Cl2FN3S
Molecular Weight328.20 g/mol
Exact Mass326.98
IUPAC Name3-(2,6-dichloro-4-fluorophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1cnc2c(c1)[nH]c(=S)n2-c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C13H8Cl2FN3S/c1-6-2-10-12(17-5-6)19(13(20)18-10)11-8(14)3-7(16)4-9(11)15/h2-5H,1H3,(H,18,20)
InChIKeyKPSJLLHYHOLBJS-UHFFFAOYSA-N
XLogP4.84
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dichloro-4-fluorophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-(2,6-dichloro-4-fluorophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione (CID 83077983) is 3-(2,6-dichloro-4-fluorophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-(2,6-dichloro-4-fluorophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-(2,6-dichloro-4-fluorophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione is Cc1cnc2c(c1)[nH]c(=S)n2-c1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 3-(2,6-dichloro-4-fluorophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is KPSJLLHYHOLBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2FN3S/c1-6-2-10-12(17-5-6)19(13(20)18-10)11-8(14)3-7(16)4-9(11)15/h2-5H,1H3,(H,18,20).
What are the key properties of 3-(2,6-dichloro-4-fluorophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
3-(2,6-dichloro-4-fluorophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 328.20 g/mol, XLogP of 4.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-4-fluorophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 83077983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).