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

C12H17N3O2S2 — CID 79563083

IUPAC6-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1cnc2c(c1)[nH]c(=S)n2CC(C)(C)S(C)(=O)=O
InChIInChI=1S/C12H17N3O2S2/c1-8-5-9-10(13-6-8)15(11(18)14-9)7-12(2,3)19(4,16)17/h5-6H,7H2,1-4H3,(H,14,18)
InChIKeyUOPVHLXUNURSGN-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.23
Rot. Bonds3

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

6-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79563083) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 6-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79563083
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name6-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1cnc2c(c1)[nH]c(=S)n2CC(C)(C)S(C)(=O)=O
InChIInChI=1S/C12H17N3O2S2/c1-8-5-9-10(13-6-8)15(11(18)14-9)7-12(2,3)19(4,16)17/h5-6H,7H2,1-4H3,(H,14,18)
InChIKeyUOPVHLXUNURSGN-UHFFFAOYSA-N
XLogP2.23
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 79563083) is 6-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione is Cc1cnc2c(c1)[nH]c(=S)n2CC(C)(C)S(C)(=O)=O.
What is the InChIKey of 6-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is UOPVHLXUNURSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c1-8-5-9-10(13-6-8)15(11(18)14-9)7-12(2,3)19(4,16)17/h5-6H,7H2,1-4H3,(H,14,18).
What are the key properties of 6-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione?
6-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 299.42 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79563083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).