3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione

C10H13N3OS — CID 141175196

IUPAC3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione
SMILESC[C@@H]1C=C(/C=C/c2nc(=S)o[nH]2)CCN1
InChIInChI=1S/C10H13N3OS/c1-7-6-8(4-5-11-7)2-3-9-12-10(15)14-13-9/h2-3,6-7,11H,4-5H2,1H3,(H,12,13,15)/b3-2+/t7-/m1/s1
InChIKeyKKOXYUKLSSLIFL-TYWZFMJISA-N
MW223.30 g/mol
LogP2.05
Rot. Bonds2

About 3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione

3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione (PubChem CID 141175196) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione
PubChem CID141175196
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione
SMILESC[C@@H]1C=C(/C=C/c2nc(=S)o[nH]2)CCN1
InChIInChI=1S/C10H13N3OS/c1-7-6-8(4-5-11-7)2-3-9-12-10(15)14-13-9/h2-3,6-7,11H,4-5H2,1H3,(H,12,13,15)/b3-2+/t7-/m1/s1
InChIKeyKKOXYUKLSSLIFL-TYWZFMJISA-N
XLogP2.05
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-thiadiazole-5-thione
CID 141175193
3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione
CID 141175204
3-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]-2H-1,2,4-oxadiazole-5-thione
CID 141175216

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione (CID 141175196) is 3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione is C[C@@H]1C=C(/C=C/c2nc(=S)o[nH]2)CCN1.
What is the InChIKey of 3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is KKOXYUKLSSLIFL-TYWZFMJISA-N. The full InChI is InChI=1S/C10H13N3OS/c1-7-6-8(4-5-11-7)2-3-9-12-10(15)14-13-9/h2-3,6-7,11H,4-5H2,1H3,(H,12,13,15)/b3-2+/t7-/m1/s1.
What are the key properties of 3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione?
3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 223.30 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 141175196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).