3-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione

C16H22N3O2S+ — CID 11925142

IUPAC3-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccco2)nn1C[NH+]1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C16H21N3O2S/c22-16-19(17-15(21-16)14-8-4-10-20-14)11-18-9-3-6-12-5-1-2-7-13(12)18/h4,8,10,12-13H,1-3,5-7,9,11H2/p+1/t12-,13-/m0/s1
InChIKeyOEIJXKVOCJDJGZ-STQMWFEESA-O
MW320.44 g/mol
LogP2.66
Rot. Bonds3

About 3-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione

3-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione (PubChem CID 11925142) has the molecular formula C16H22N3O2S+ and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
PubChem CID11925142
Molecular FormulaC16H22N3O2S+
Molecular Weight320.44 g/mol
Exact Mass320.14
IUPAC Name3-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccco2)nn1C[NH+]1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C16H21N3O2S/c22-16-19(17-15(21-16)14-8-4-10-20-14)11-18-9-3-6-12-5-1-2-7-13(12)18/h4,8,10,12-13H,1-3,5-7,9,11H2/p+1/t12-,13-/m0/s1
InChIKeyOEIJXKVOCJDJGZ-STQMWFEESA-O
XLogP2.66
TPSA48.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione (CID 11925142) is 3-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione is S=c1oc(-c2ccco2)nn1C[NH+]1CCC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 3-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione?
The InChIKey is OEIJXKVOCJDJGZ-STQMWFEESA-O. The full InChI is InChI=1S/C16H21N3O2S/c22-16-19(17-15(21-16)14-8-4-10-20-14)11-18-9-3-6-12-5-1-2-7-13(12)18/h4,8,10,12-13H,1-3,5-7,9,11H2/p+1/t12-,13-/m0/s1.
What are the key properties of 3-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione?
3-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione has a molecular weight of 320.44 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 11925142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).