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

C13H17N3S — CID 79289629

IUPAC3-(4-methylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCC1CCC(n2c(=S)[nH]c3cccnc32)CC1
InChIInChI=1S/C13H17N3S/c1-9-4-6-10(7-5-9)16-12-11(15-13(16)17)3-2-8-14-12/h2-3,8-10H,4-7H2,1H3,(H,15,17)
InChIKeyNLPZRZGLOYAXTL-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.85
Rot. Bonds1

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

3-(4-methylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79289629) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-(4-methylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-(4-methylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79289629
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-(4-methylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCC1CCC(n2c(=S)[nH]c3cccnc32)CC1
InChIInChI=1S/C13H17N3S/c1-9-4-6-10(7-5-9)16-12-11(15-13(16)17)3-2-8-14-12/h2-3,8-10H,4-7H2,1H3,(H,15,17)
InChIKeyNLPZRZGLOYAXTL-UHFFFAOYSA-N
XLogP3.85
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.85
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-(4-methylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-(4-methylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 79289629) is 3-(4-methylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-(4-methylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-(4-methylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione is CC1CCC(n2c(=S)[nH]c3cccnc32)CC1.
What is the InChIKey of 3-(4-methylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is NLPZRZGLOYAXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-9-4-6-10(7-5-9)16-12-11(15-13(16)17)3-2-8-14-12/h2-3,8-10H,4-7H2,1H3,(H,15,17).
What are the key properties of 3-(4-methylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione?
3-(4-methylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 247.37 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79289629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).