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

C9H11N3OS — CID 141175204

IUPAC3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione
SMILESC[C@@H]1C=C(/C=C/c2nc(=S)o[nH]2)CN1
InChIInChI=1S/C9H11N3OS/c1-6-4-7(5-10-6)2-3-8-11-9(14)13-12-8/h2-4,6,10H,5H2,1H3,(H,11,12,14)/b3-2+/t6-/m1/s1
InChIKeyPGSZKDRZACDZJE-YRFDSLTASA-N
MW209.27 g/mol
LogP1.66
Rot. Bonds2

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

3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione (PubChem CID 141175204) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione
PubChem CID141175204
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione
SMILESC[C@@H]1C=C(/C=C/c2nc(=S)o[nH]2)CN1
InChIInChI=1S/C9H11N3OS/c1-6-4-7(5-10-6)2-3-8-11-9(14)13-12-8/h2-4,6,10H,5H2,1H3,(H,11,12,14)/b3-2+/t6-/m1/s1
InChIKeyPGSZKDRZACDZJE-YRFDSLTASA-N
XLogP1.66
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.66
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-oxadiazole-5-thione
CID 141175216
3-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-2H-1,2,4-oxadiazole-5-thione
CID 141175218

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione (CID 141175204) is 3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione is C[C@@H]1C=C(/C=C/c2nc(=S)o[nH]2)CN1.
What is the InChIKey of 3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is PGSZKDRZACDZJE-YRFDSLTASA-N. The full InChI is InChI=1S/C9H11N3OS/c1-6-4-7(5-10-6)2-3-8-11-9(14)13-12-8/h2-4,6,10H,5H2,1H3,(H,11,12,14)/b3-2+/t6-/m1/s1.
What are the key properties of 3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione?
3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 209.27 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 141175204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).