6-PHENYL-2-THIOURACIL

The 4(1H)-Pyrimidinone,2,3-dihydro-6-phenyl-2-thioxo-, with the CAS registry number 36822-11-4 and EINECS registry number 253-227-4, has the systematic name of 6-phenyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one. It belongs to the following product categories: Biochemistry; Nucleobases and their analogs; Nucleosides, Nucleotides & Related Reagents; Biochemicals and Reagents; Nucleoside Analogs; Nucleosides, Nucleotides, Oligonucleotides. And the molecular formula of the chemical is C₁₀H₈N₂OS.

The characteristics of 4(1H)-Pyrimidinone,2,3-dihydro-6-phenyl-2-thioxo- are as followings: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 55.64 Å²; (11)Index of Refraction: 1.702; (12)Molar Refractivity: 57.44 cm³; (13)Molar Volume: 148.1 cm³; (14)Polarizability: 22.77×10^-24cm³; (15)Surface Tension: 68.7 dyne/cm; (16)Density: 1.37 g/cm³; (17)Flash Point: 233.4 °C; (18)Enthalpy of Vaporization: 75.1 kJ/mol; (19)Boiling Point: 462.3 °C at 760 mmHg; (20)Vapour Pressure: 3.62E-09 mmHg at 25°C. 

Uses of 4(1H)-Pyrimidinone,2,3-dihydro-6-phenyl-2-thioxo-: It can react with 1-oxa-2-aza-spiro[2.5]octane to produce 2-(Cyclohexylidenaminothio)-6-phenylpyrimidin-4-on. This reaction will need reagent toluene and dimethylformamide. The reaction time is 12 hours with temperature of 20°C, and the yield is about 53%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C2NC(/c1ccccc1)=C\C(=O)N2
(2)InChI: InChI=1/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)
(3)InChIKey: XEKNACRTWJHOCE-UHFFFAOYAZ