Ditiocarb

C₅H₁₁NS₂ — CID 8987

About Ditiocarb

Ditiocarb (PubChem CID 8987) has the molecular formula C₅H₁₁NS₂ and a molecular weight of 149.28 g/mol. Its IUPAC name is diethylcarbamodithioic acid.

Molecular Properties

• Compound Name: Ditiocarb
• PubChem CID: 8987
• Molecular Formula: C₅H₁₁NS₂
• Molecular Weight: 149.28 g/mol
• Exact Mass: 149.03
• IUPAC Name: diethylcarbamodithioic acid
• SMILES: CCN(CC)C(=S)S
• InChI: InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)
• InChIKey: LMBWSYZSUOEYSN-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 3.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 8
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	149.28
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ditiocarb?

The IUPAC name of Ditiocarb (CID 8987) is diethylcarbamodithioic acid.

What is the SMILES notation for Ditiocarb?

The canonical SMILES for Ditiocarb is CCN(CC)C(=S)S.

What is the InChIKey of Ditiocarb?

The InChIKey is LMBWSYZSUOEYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8).

What are the key properties of Ditiocarb?

Ditiocarb has a molecular weight of 149.28 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Ditiocarb is sourced from PubChem (CID 8987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8987 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 931 — approved-drug record (CC BY-SA 4.0)

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