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

C10H13N3S2 — CID 141175193

IUPAC3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-thiadiazole-5-thione
SMILESC[C@@H]1C=C(/C=C/c2nc(=S)s[nH]2)CCN1
InChIInChI=1S/C10H13N3S2/c1-7-6-8(4-5-11-7)2-3-9-12-10(14)15-13-9/h2-3,6-7,11H,4-5H2,1H3,(H,12,13,14)/b3-2+/t7-/m1/s1
InChIKeyXDLXXGWPCGKPNK-TYWZFMJISA-N
MW239.37 g/mol
LogP2.52
Rot. Bonds2

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

3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-thiadiazole-5-thione (PubChem CID 141175193) has the molecular formula C10H13N3S2 and a molecular weight of 239.37 g/mol. Its IUPAC name is 3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-thiadiazole-5-thione.

Molecular Properties

Compound Name3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-thiadiazole-5-thione
PubChem CID141175193
Molecular FormulaC10H13N3S2
Molecular Weight239.37 g/mol
Exact Mass239.06
IUPAC Name3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-thiadiazole-5-thione
SMILESC[C@@H]1C=C(/C=C/c2nc(=S)s[nH]2)CCN1
InChIInChI=1S/C10H13N3S2/c1-7-6-8(4-5-11-7)2-3-9-12-10(14)15-13-9/h2-3,6-7,11H,4-5H2,1H3,(H,12,13,14)/b3-2+/t7-/m1/s1
InChIKeyXDLXXGWPCGKPNK-TYWZFMJISA-N
XLogP2.52
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 52.52
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-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-thiadiazole-5-thione
CID 141175191
3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione
CID 141175196
3-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]-2H-1,2,4-thiadiazole-5-thione
CID 141175220

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-thiadiazole-5-thione?
The IUPAC name of 3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-thiadiazole-5-thione (CID 141175193) is 3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-thiadiazole-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-thiadiazole-5-thione?
The canonical SMILES for 3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-thiadiazole-5-thione is C[C@@H]1C=C(/C=C/c2nc(=S)s[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-thiadiazole-5-thione?
The InChIKey is XDLXXGWPCGKPNK-TYWZFMJISA-N. The full InChI is InChI=1S/C10H13N3S2/c1-7-6-8(4-5-11-7)2-3-9-12-10(14)15-13-9/h2-3,6-7,11H,4-5H2,1H3,(H,12,13,14)/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-thiadiazole-5-thione?
3-[(E)-2-[(6R)-6-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethenyl]-2H-1,2,4-thiadiazole-5-thione has a molecular weight of 239.37 g/mol, XLogP of 2.52, 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-thiadiazole-5-thione is sourced from PubChem (CID 141175193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).