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

C9H11N3S2 — CID 141175191

IUPAC3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-thiadiazole-5-thione
SMILESC[C@@H]1C=C(/C=C/c2nc(=S)s[nH]2)CN1
InChIInChI=1S/C9H11N3S2/c1-6-4-7(5-10-6)2-3-8-11-9(13)14-12-8/h2-4,6,10H,5H2,1H3,(H,11,12,13)/b3-2+/t6-/m1/s1
InChIKeyZZUQOURVFFRHAC-YRFDSLTASA-N
MW225.34 g/mol
LogP2.13
Rot. Bonds2

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

3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-thiadiazole-5-thione (PubChem CID 141175191) has the molecular formula C9H11N3S2 and a molecular weight of 225.34 g/mol. Its IUPAC name is 3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-thiadiazole-5-thione.

Molecular Properties

Compound Name3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-thiadiazole-5-thione
PubChem CID141175191
Molecular FormulaC9H11N3S2
Molecular Weight225.34 g/mol
Exact Mass225.04
IUPAC Name3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-thiadiazole-5-thione
SMILESC[C@@H]1C=C(/C=C/c2nc(=S)s[nH]2)CN1
InChIInChI=1S/C9H11N3S2/c1-6-4-7(5-10-6)2-3-8-11-9(13)14-12-8/h2-4,6,10H,5H2,1H3,(H,11,12,13)/b3-2+/t6-/m1/s1
InChIKeyZZUQOURVFFRHAC-YRFDSLTASA-N
XLogP2.13
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-2H-1,2,4-thiadiazole-5-thione
CID 141175219
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-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-thiadiazole-5-thione?
The IUPAC name of 3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-thiadiazole-5-thione (CID 141175191) is 3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-thiadiazole-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-thiadiazole-5-thione?
The canonical SMILES for 3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-thiadiazole-5-thione is C[C@@H]1C=C(/C=C/c2nc(=S)s[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-thiadiazole-5-thione?
The InChIKey is ZZUQOURVFFRHAC-YRFDSLTASA-N. The full InChI is InChI=1S/C9H11N3S2/c1-6-4-7(5-10-6)2-3-8-11-9(13)14-12-8/h2-4,6,10H,5H2,1H3,(H,11,12,13)/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-thiadiazole-5-thione?
3-[(E)-2-[(5R)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]ethenyl]-2H-1,2,4-thiadiazole-5-thione has a molecular weight of 225.34 g/mol, XLogP of 2.13, 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-thiadiazole-5-thione is sourced from PubChem (CID 141175191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).