8-(Cyclohexylthio)-1,3-Dimethyl-6-Thioxo-1,6-Dihydro-7H-Purin-2(3H)-One
[CAS# 6493-42-1]

Identification

• Name: 8-(Cyclohexylthio)-1,3-Dimethyl-6-Thioxo-1,6-Dihydro-7H-Purin-2(3H)-One
• Synonyms: 8-Cyclohexylsulfanyl-1,3-Dimethyl-6-Thioxo-7H-Purin-2-One; 8-(Cyclohexylthio)-1,3-Dimethyl-6-Thioxo-7H-Purin-2-One; 6-Thio-8-(Cyclohexylthio)Theophylline
• Molecular Formula: C₁₃H₁₈N₄OS₂
• Molecular Weight: 310.43
• CAS Registry Number: 6493-42-1
• SMILES: CN1C2=C(C(N(C)C1=O)=S)[NH]C(=N2)SC3CCCCC3
• InChI: 1S/C13H18N4OS2/c1-16-10-9(11(19)17(2)13(16)18)14-12(15-10)20-8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,14,15)
• InChIKey: OZGPMRFSNJYMGJ-UHFFFAOYSA-N

Properties

• Density: 1.424g/cm³ (Cal.)
• Boiling point: 528.863°C at 760 mmHg (Cal.)
• Flash point: 273.647°C (Cal.)