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

C12H17N3S — CID 81138122

IUPAC5-methyl-3-(2-methylbutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCCC(C)(C)n1c(=S)[nH]c2ccc(C)nc21
InChIInChI=1S/C12H17N3S/c1-5-12(3,4)15-10-9(14-11(15)16)7-6-8(2)13-10/h6-7H,5H2,1-4H3,(H,14,16)
InChIKeyOHNWGJOEXPCHRU-UHFFFAOYSA-N
MW235.36 g/mol
LogP3.55
Rot. Bonds2

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

5-methyl-3-(2-methylbutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 81138122) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 5-methyl-3-(2-methylbutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name5-methyl-3-(2-methylbutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID81138122
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name5-methyl-3-(2-methylbutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCCC(C)(C)n1c(=S)[nH]c2ccc(C)nc21
InChIInChI=1S/C12H17N3S/c1-5-12(3,4)15-10-9(14-11(15)16)7-6-8(2)13-10/h6-7H,5H2,1-4H3,(H,14,16)
InChIKeyOHNWGJOEXPCHRU-UHFFFAOYSA-N
XLogP3.55
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 53.55
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 5-methyl-3-(2-methylbutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 5-methyl-3-(2-methylbutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 81138122) is 5-methyl-3-(2-methylbutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 5-methyl-3-(2-methylbutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 5-methyl-3-(2-methylbutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione is CCC(C)(C)n1c(=S)[nH]c2ccc(C)nc21.
What is the InChIKey of 5-methyl-3-(2-methylbutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is OHNWGJOEXPCHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-5-12(3,4)15-10-9(14-11(15)16)7-6-8(2)13-10/h6-7H,5H2,1-4H3,(H,14,16).
What are the key properties of 5-methyl-3-(2-methylbutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
5-methyl-3-(2-methylbutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 235.36 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylbutan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 81138122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).