Thialbarbital

C₁₃H₁₆N₂O₂S — CID 3032306

About Thialbarbital

Thialbarbital (PubChem CID 3032306) has the molecular formula C₁₃H₁₆N₂O₂S and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: Thialbarbital
• PubChem CID: 3032306
• Molecular Formula: C₁₃H₁₆N₂O₂S
• Molecular Weight: 264.35 g/mol
• Exact Mass: 264.09
• IUPAC Name: 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: C=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O
• InChI: InChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18)
• InChIKey: PXLVRFQEBVNJOH-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	264.35
LogP ≤ 5	1.44
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 Thialbarbital?

The IUPAC name of Thialbarbital (CID 3032306) is 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for Thialbarbital?

The canonical SMILES for Thialbarbital is C=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O.

What is the InChIKey of Thialbarbital?

The InChIKey is PXLVRFQEBVNJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18).

What are the key properties of Thialbarbital?

Thialbarbital has a molecular weight of 264.35 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Thialbarbital is sourced from PubChem (CID 3032306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3032306 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3595 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.