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

C11H15N3O2S2 — CID 79562446

IUPAC3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCC(C)(Cn1c(=S)[nH]c2cccnc21)S(C)(=O)=O
InChIInChI=1S/C11H15N3O2S2/c1-11(2,18(3,15)16)7-14-9-8(13-10(14)17)5-4-6-12-9/h4-6H,7H2,1-3H3,(H,13,17)
InChIKeyLDMMRDXZPPHSDZ-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.92
Rot. Bonds3

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

3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79562446) has the molecular formula C11H15N3O2S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79562446
Molecular FormulaC11H15N3O2S2
Molecular Weight285.39 g/mol
Exact Mass285.06
IUPAC Name3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCC(C)(Cn1c(=S)[nH]c2cccnc21)S(C)(=O)=O
InChIInChI=1S/C11H15N3O2S2/c1-11(2,18(3,15)16)7-14-9-8(13-10(14)17)5-4-6-12-9/h4-6H,7H2,1-3H3,(H,13,17)
InChIKeyLDMMRDXZPPHSDZ-UHFFFAOYSA-N
XLogP1.92
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.92
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 3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 79562446) is 3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione is CC(C)(Cn1c(=S)[nH]c2cccnc21)S(C)(=O)=O.
What is the InChIKey of 3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is LDMMRDXZPPHSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S2/c1-11(2,18(3,15)16)7-14-9-8(13-10(14)17)5-4-6-12-9/h4-6H,7H2,1-3H3,(H,13,17).
What are the key properties of 3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione?
3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 285.39 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-2-methylsulfonylpropyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79562446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).