6-AZA-2-THIOURACIL

The 1, 2, 4-Triazin-5(2H)-one, 3, 4-dihydro-3-thioxo-, with the CAS registry number of 626-08-4, is also known as 6-Aza-2-thiouracil and 6-Aza-2-thiouracil crystalline. Its EINECS registry number is 210-929-5. This chemical's molecular formula is C₃H₃N₃OS and molecular weight is 129.14. What's more, its IUPAC name is 3-Sulfanylidene-2H-1, 2, 4-triazin-5-one.

Physical properties about 1, 2, 4-Triazin-5(2H)-one, 3, 4-dihydro-3-thioxo- are: (1)ACD/LogP: -1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.36; (4)ACD/LogD (pH 7.4): -1.88; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.26; (8)ACD/KOC (pH 7.4): 1.3; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 68 Å²; (13)Index of Refraction: 1.812; (14)Molar Refractivity: 31.15 cm³; (15)Molar Volume: 72 cm³; (16)Polarizability: 12.35×10^-24 cm³; (17)Surface Tension: 70.9 dyne/cm; (18)Density: 1.79 g/cm³; (19)Flash Point: 179.5 °C; (20)Enthalpy of Vaporization: 64.47 kJ/mol; (21)Boiling Point: 373.1 °C at 760 mmHg; (22)Vapour Pressure: 4.26E-06 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of 3-Prop-2-ynylsulfanyl-2H-[1, 2, 4]triazin-5-one with 6-Methylene-6, 7-dihydro-4H-thiazolo[2, 3-γ][1, 2, 4]-triazin-4-one at heating. The reaction needs catalyst PdCl₂(PhCN)₂ and solvent Acetonitrile. The reaction time is 6 hours. The yield is about 56 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 2H-[1, 2, 4]Triazine-3, 5-dithione at irradiation. This reaction needs reagent P₂S₅/SiO₂. Other condition of this reaction is reaction time of 15 minutes. The yield is about 60 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1\C=N/NC(=S)N1
(2) InChI: InChI=1/C3H3N3OS/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)
(3) InChIKey: HZPZCLDCTLLJTF-UHFFFAOYAF