3-Octyl-2-Sulfanylidene-1,3-Diazinan-4-One
[CAS# 5540-66-9]

Identification

• Name: 3-Octyl-2-Sulfanylidene-1,3-Diazinan-4-One
• Synonyms: 3-Octyl-2-Thioxo-Hexahydropyrimidin-4-One; 3-Octyl-2-Thioxo-4-Hexahydropyrimidinone; 4(1H)-Pyrimidinone, Tetrahydro-3-Octyl-2-Thioxo-
• Molecular Formula: C₁₂H₂₂N₂OS
• Molecular Weight: 242.38
• CAS Registry Number: 5540-66-9
• SMILES: C(N1C(NCCC1=O)=S)CCCCCCC
• InChI: 1S/C12H22N2OS/c1-2-3-4-5-6-7-10-14-11(15)8-9-13-12(14)16/h2-10H2,1H3,(H,13,16)
• InChIKey: DGFDUXTYYUWCOS-UHFFFAOYSA-N

Properties

• Density: 1.079g/cm³ (Cal.)
• Boiling point: 332.747°C at 760 mmHg (Cal.)
• Flash point: 155.04°C (Cal.)

References

• (1): Philip Prathipati, Ngai Ling Ma* and Thomas H. Keller. Global Bayesian Models for the Prioritization of Antitubercular Agents, J. Chem. Inf. Model., 2008, 48 (12), pp 2362–2370