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

C8H6F3N3OS — CID 14551157

IUPAC5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione
SMILESFC(F)(F)COc1ccc2[nH]c(=S)[nH]c2n1
InChIInChI=1S/C8H6F3N3OS/c9-8(10,11)3-15-5-2-1-4-6(13-5)14-7(16)12-4/h1-2H,3H2,(H2,12,13,14,16)
InChIKeyUQUOHNQRKGPGTR-UHFFFAOYSA-N
MW249.22 g/mol
LogP2.56
Rot. Bonds2

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

5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione (PubChem CID 14551157) has the molecular formula C8H6F3N3OS and a molecular weight of 249.22 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione
PubChem CID14551157
Molecular FormulaC8H6F3N3OS
Molecular Weight249.22 g/mol
Exact Mass249.02
IUPAC Name5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione
SMILESFC(F)(F)COc1ccc2[nH]c(=S)[nH]c2n1
InChIInChI=1S/C8H6F3N3OS/c9-8(10,11)3-15-5-2-1-4-6(13-5)14-7(16)12-4/h1-2H,3H2,(H2,12,13,14,16)
InChIKeyUQUOHNQRKGPGTR-UHFFFAOYSA-N
XLogP2.56
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.56
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 5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione (CID 14551157) is 5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione is FC(F)(F)COc1ccc2[nH]c(=S)[nH]c2n1.
What is the InChIKey of 5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione?
The InChIKey is UQUOHNQRKGPGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3OS/c9-8(10,11)3-15-5-2-1-4-6(13-5)14-7(16)12-4/h1-2H,3H2,(H2,12,13,14,16).
What are the key properties of 5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione?
5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione has a molecular weight of 249.22 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethoxy)-1,3-dihydroimidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 14551157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).