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

C16H23N3S — CID 81138357

IUPAC3-[(4-ethylcyclohexyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCCC1CCC(Cn2c(=S)[nH]c3ccc(C)nc32)CC1
InChIInChI=1S/C16H23N3S/c1-3-12-5-7-13(8-6-12)10-19-15-14(18-16(19)20)9-4-11(2)17-15/h4,9,12-13H,3,5-8,10H2,1-2H3,(H,18,20)
InChIKeyGMMBDSQUSACNEF-UHFFFAOYSA-N
MW289.45 g/mol
LogP4.62
Rot. Bonds3

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

3-[(4-ethylcyclohexyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 81138357) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 3-[(4-ethylcyclohexyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-[(4-ethylcyclohexyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID81138357
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name3-[(4-ethylcyclohexyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCCC1CCC(Cn2c(=S)[nH]c3ccc(C)nc32)CC1
InChIInChI=1S/C16H23N3S/c1-3-12-5-7-13(8-6-12)10-19-15-14(18-16(19)20)9-4-11(2)17-15/h4,9,12-13H,3,5-8,10H2,1-2H3,(H,18,20)
InChIKeyGMMBDSQUSACNEF-UHFFFAOYSA-N
XLogP4.62
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 54.62
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-ethylcyclohexyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-[(4-ethylcyclohexyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione (CID 81138357) is 3-[(4-ethylcyclohexyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-[(4-ethylcyclohexyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-[(4-ethylcyclohexyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione is CCC1CCC(Cn2c(=S)[nH]c3ccc(C)nc32)CC1.
What is the InChIKey of 3-[(4-ethylcyclohexyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is GMMBDSQUSACNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-3-12-5-7-13(8-6-12)10-19-15-14(18-16(19)20)9-4-11(2)17-15/h4,9,12-13H,3,5-8,10H2,1-2H3,(H,18,20).
What are the key properties of 3-[(4-ethylcyclohexyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
3-[(4-ethylcyclohexyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 289.45 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylcyclohexyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 81138357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).