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

C11H12F3N3S — CID 114129471

IUPAC6-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1cnc2c(c1)[nH]c(=S)n2C(C)CC(F)(F)F
InChIInChI=1S/C11H12F3N3S/c1-6-3-8-9(15-5-6)17(10(18)16-8)7(2)4-11(12,13)14/h3,5,7H,4H2,1-2H3,(H,16,18)
InChIKeyBISXVJQHTUVWBO-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.92
Rot. Bonds2

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

6-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 114129471) has the molecular formula C11H12F3N3S and a molecular weight of 275.30 g/mol. Its IUPAC name is 6-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID114129471
Molecular FormulaC11H12F3N3S
Molecular Weight275.30 g/mol
Exact Mass275.07
IUPAC Name6-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1cnc2c(c1)[nH]c(=S)n2C(C)CC(F)(F)F
InChIInChI=1S/C11H12F3N3S/c1-6-3-8-9(15-5-6)17(10(18)16-8)7(2)4-11(12,13)14/h3,5,7H,4H2,1-2H3,(H,16,18)
InChIKeyBISXVJQHTUVWBO-UHFFFAOYSA-N
XLogP3.92
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.92
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 6-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 114129471) is 6-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione is Cc1cnc2c(c1)[nH]c(=S)n2C(C)CC(F)(F)F.
What is the InChIKey of 6-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is BISXVJQHTUVWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3S/c1-6-3-8-9(15-5-6)17(10(18)16-8)7(2)4-11(12,13)14/h3,5,7H,4H2,1-2H3,(H,16,18).
What are the key properties of 6-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
6-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 275.30 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 114129471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).