Thiamylal

C₁₂H₁₈N₂O₂S — CID 3032285

About Thiamylal

Thiamylal (PubChem CID 3032285) has the molecular formula C₁₂H₁₈N₂O₂S and a molecular weight of 254.35 g/mol. Its IUPAC name is 5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: Thiamylal
• PubChem CID: 3032285
• Molecular Formula: C₁₂H₁₈N₂O₂S
• Molecular Weight: 254.35 g/mol
• Exact Mass: 254.11
• IUPAC Name: 5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O
• InChI: InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
• InChIKey: XLOMZPUITCYLMJ-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	254.35
LogP ≤ 5	1.52
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Thiamylal?

The IUPAC name of Thiamylal (CID 3032285) is 5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for Thiamylal?

The canonical SMILES for Thiamylal is C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O.

What is the InChIKey of Thiamylal?

The InChIKey is XLOMZPUITCYLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17).

What are the key properties of Thiamylal?

Thiamylal has a molecular weight of 254.35 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Thiamylal is sourced from PubChem (CID 3032285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3032285 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2626 — approved-drug record (CC BY-SA 4.0)

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