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

C14H21N3S — CID 79301312

IUPAC3-(3-ethylpentan-2-yl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCCC(CC)C(C)n1c(=S)[nH]c2cc(C)cnc21
InChIInChI=1S/C14H21N3S/c1-5-11(6-2)10(4)17-13-12(16-14(17)18)7-9(3)8-15-13/h7-8,10-11H,5-6H2,1-4H3,(H,16,18)
InChIKeyXUXNTAWWICMWHV-UHFFFAOYSA-N
MW263.41 g/mol
LogP4.40
Rot. Bonds4

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

3-(3-ethylpentan-2-yl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79301312) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-(3-ethylpentan-2-yl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-(3-ethylpentan-2-yl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79301312
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name3-(3-ethylpentan-2-yl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCCC(CC)C(C)n1c(=S)[nH]c2cc(C)cnc21
InChIInChI=1S/C14H21N3S/c1-5-11(6-2)10(4)17-13-12(16-14(17)18)7-9(3)8-15-13/h7-8,10-11H,5-6H2,1-4H3,(H,16,18)
InChIKeyXUXNTAWWICMWHV-UHFFFAOYSA-N
XLogP4.40
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 54.40
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 3-(3-ethylpentan-2-yl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-(3-ethylpentan-2-yl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione (CID 79301312) is 3-(3-ethylpentan-2-yl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-(3-ethylpentan-2-yl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-(3-ethylpentan-2-yl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione is CCC(CC)C(C)n1c(=S)[nH]c2cc(C)cnc21.
What is the InChIKey of 3-(3-ethylpentan-2-yl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is XUXNTAWWICMWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-5-11(6-2)10(4)17-13-12(16-14(17)18)7-9(3)8-15-13/h7-8,10-11H,5-6H2,1-4H3,(H,16,18).
What are the key properties of 3-(3-ethylpentan-2-yl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
3-(3-ethylpentan-2-yl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 263.41 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylpentan-2-yl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79301312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).