Methylidene(piperidin-1-yl)azanium;N-piperidin-1-ylcarbamodithioate

C₁₂H₂₄N₄S₂ — CID 159214884

About Methylidene(piperidin-1-yl)azanium;N-piperidin-1-ylcarbamodithioate

Methylidene(piperidin-1-yl)azanium;N-piperidin-1-ylcarbamodithioate (PubChem CID 159214884) has the molecular formula C₁₂H₂₄N₄S₂ and a molecular weight of 288.49 g/mol. Its IUPAC name is methylidene(piperidin-1-yl)azanium;N-piperidin-1-ylcarbamodithioate.

Molecular Properties

• Compound Name: Methylidene(piperidin-1-yl)azanium;N-piperidin-1-ylcarbamodithioate
• PubChem CID: 159214884
• Molecular Formula: C₁₂H₂₄N₄S₂
• Molecular Weight: 288.49 g/mol
• Exact Mass: 288.14
• IUPAC Name: methylidene(piperidin-1-yl)azanium;N-piperidin-1-ylcarbamodithioate
• SMILES: C=[NH+]N1CCCCC1.S=C([S-])NN1CCCCC1
• InChI: InChI=1S/C6H12N2S2.C6H12N2/c9-6(10)7-8-4-2-1-3-5-8;1-7-8-5-3-2-4-6-8/h1-5H2,(H2,7,9,10);1-6H2
• InChIKey: KQYDOMKAZUNHON-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 32.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.49
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methylidene(piperidin-1-yl)azanium;N-piperidin-1-ylcarbamodithioate?

The IUPAC name of Methylidene(piperidin-1-yl)azanium;N-piperidin-1-ylcarbamodithioate (CID 159214884) is methylidene(piperidin-1-yl)azanium;N-piperidin-1-ylcarbamodithioate.

What is the SMILES notation for Methylidene(piperidin-1-yl)azanium;N-piperidin-1-ylcarbamodithioate?

The canonical SMILES for Methylidene(piperidin-1-yl)azanium;N-piperidin-1-ylcarbamodithioate is C=[NH+]N1CCCCC1.S=C([S-])NN1CCCCC1.

What is the InChIKey of Methylidene(piperidin-1-yl)azanium;N-piperidin-1-ylcarbamodithioate?

The InChIKey is KQYDOMKAZUNHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S2.C6H12N2/c9-6(10)7-8-4-2-1-3-5-8;1-7-8-5-3-2-4-6-8/h1-5H2,(H2,7,9,10);1-6H2.

What are the key properties of Methylidene(piperidin-1-yl)azanium;N-piperidin-1-ylcarbamodithioate?

Methylidene(piperidin-1-yl)azanium;N-piperidin-1-ylcarbamodithioate has a molecular weight of 288.49 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methylidene(piperidin-1-yl)azanium;N-piperidin-1-ylcarbamodithioate is sourced from PubChem (CID 159214884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159214884 — identifiers, structure, computed properties (public domain)

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