Thiopental

C₁₁H₁₈N₂O₂S — CID 3000715

About Thiopental

Thiopental (PubChem CID 3000715) has the molecular formula C₁₁H₁₈N₂O₂S and a molecular weight of 242.34 g/mol. Its IUPAC name is 5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: Thiopental
• PubChem CID: 3000715
• Molecular Formula: C₁₁H₁₈N₂O₂S
• Molecular Weight: 242.34 g/mol
• Exact Mass: 242.11
• IUPAC Name: 5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
• InChI: InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
• InChIKey: IUJDSEJGGMCXSG-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	242.34
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Thiopental?

The IUPAC name of Thiopental (CID 3000715) is 5-ethyl-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for Thiopental?

The canonical SMILES for Thiopental is CCCC(C)C1(CC)C(=O)NC(=S)NC1=O.

What is the InChIKey of Thiopental?

The InChIKey is IUJDSEJGGMCXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16).

What are the key properties of Thiopental?

Thiopental has a molecular weight of 242.34 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Thiopental is sourced from PubChem (CID 3000715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3000715 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2633 — approved-drug record (CC BY-SA 4.0)

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