1-(4-methylpiperazin-1-yl)but-3-ene-1-thione

C₉H₁₆N₂S — CID 134588849

About 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione

1-(4-methylpiperazin-1-yl)but-3-ene-1-thione (PubChem CID 134588849) has the molecular formula C₉H₁₆N₂S and a molecular weight of 184.31 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione.

Molecular Properties

• Compound Name: 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione
• PubChem CID: 134588849
• Molecular Formula: C₉H₁₆N₂S
• Molecular Weight: 184.31 g/mol
• Exact Mass: 184.10
• IUPAC Name: 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione
• SMILES: C=CCC(=S)N1CCN(C)CC1
• InChI: InChI=1S/C9H16N2S/c1-3-4-9(12)11-7-5-10(2)6-8-11/h3H,1,4-8H2,2H3
• InChIKey: HZFAXRNVDGOVHO-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	184.31
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione?

The IUPAC name of 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione (CID 134588849) is 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione.

What is the SMILES notation for 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione?

The canonical SMILES for 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione is C=CCC(=S)N1CCN(C)CC1.

What is the InChIKey of 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione?

The InChIKey is HZFAXRNVDGOVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-3-4-9(12)11-7-5-10(2)6-8-11/h3H,1,4-8H2,2H3.

What are the key properties of 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione?

1-(4-methylpiperazin-1-yl)but-3-ene-1-thione has a molecular weight of 184.31 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylpiperazin-1-yl)but-3-ene-1-thione is sourced from PubChem (CID 134588849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134588849 — identifiers, structure, computed properties (public domain)

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