Disulfiram

C₁₀H₂₀N₂S₄ — CID 3117

About Disulfiram

Disulfiram (PubChem CID 3117) has the molecular formula C₁₀H₂₀N₂S₄ and a molecular weight of 296.55 g/mol. Its IUPAC name is diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate.

Molecular Properties

• Compound Name: Disulfiram
• PubChem CID: 3117
• Molecular Formula: C₁₀H₂₀N₂S₄
• Molecular Weight: 296.55 g/mol
• Exact Mass: 296.05
• IUPAC Name: diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate
• SMILES: CCN(CC)C(=S)SSC(=S)N(CC)CC
• InChI: InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3
• InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.55
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Disulfiram?

The IUPAC name of Disulfiram (CID 3117) is diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate.

What is the SMILES notation for Disulfiram?

The canonical SMILES for Disulfiram is CCN(CC)C(=S)SSC(=S)N(CC)CC.

What is the InChIKey of Disulfiram?

The InChIKey is AUZONCFQVSMFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3.

What are the key properties of Disulfiram?

Disulfiram has a molecular weight of 296.55 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Disulfiram is sourced from PubChem (CID 3117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3117 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 928 — approved-drug record (CC BY-SA 4.0)

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