6-methyl-5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione

C9H8F3N3OS — CID 59429832

IUPAC6-methyl-5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione
SMILESCc1cc2[nH]c(=S)[nH]c2nc1OCC(F)(F)F
InChIInChI=1S/C9H8F3N3OS/c1-4-2-5-6(15-8(17)13-5)14-7(4)16-3-9(10,11)12/h2H,3H2,1H3,(H2,13,14,15,17)
InChIKeyPMJZZYHDIGQCEE-UHFFFAOYSA-N
MW263.24 g/mol
LogP2.87
Rot. Bonds2

About 6-methyl-5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione

6-methyl-5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione (PubChem CID 59429832) has the molecular formula C9H8F3N3OS and a molecular weight of 263.24 g/mol. Its IUPAC name is 6-methyl-5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-methyl-5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione
PubChem CID59429832
Molecular FormulaC9H8F3N3OS
Molecular Weight263.24 g/mol
Exact Mass263.03
IUPAC Name6-methyl-5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione
SMILESCc1cc2[nH]c(=S)[nH]c2nc1OCC(F)(F)F
InChIInChI=1S/C9H8F3N3OS/c1-4-2-5-6(15-8(17)13-5)14-7(4)16-3-9(10,11)12/h2H,3H2,1H3,(H2,13,14,15,17)
InChIKeyPMJZZYHDIGQCEE-UHFFFAOYSA-N
XLogP2.87
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 52.87
H-Bond Donors ≤ 52
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 6-methyl-5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-methyl-5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione (CID 59429832) is 6-methyl-5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-methyl-5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-methyl-5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione is Cc1cc2[nH]c(=S)[nH]c2nc1OCC(F)(F)F.
What is the InChIKey of 6-methyl-5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione?
The InChIKey is PMJZZYHDIGQCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3OS/c1-4-2-5-6(15-8(17)13-5)14-7(4)16-3-9(10,11)12/h2H,3H2,1H3,(H2,13,14,15,17).
What are the key properties of 6-methyl-5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione?
6-methyl-5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione has a molecular weight of 263.24 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 59429832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).