6-AZA-2-THIOTHYMINE

The 1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-methyl-3-thioxo-, with the CAS registry number 615-76-9, is also known as 6-Aza-2-thiothymine. It belongs to the product category of Heterocyclic Compounds. Its EINECS number is 210-445-4. This chemical's molecular formula is C₄H₅N₃OS and molecular weight is 143.17. What's more, its systematic name is 6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one. Its classification code is Drug / Therapeutic Agent. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place.

Physical properties of 1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-methyl-3-thioxo- are: (1)ACD/LogP: -1.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.47; (4)ACD/LogD (pH 7.4): -1.96; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.72; (8)ACD/KOC (pH 7.4): 1.2; (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: 1.749; (14)Molar Refractivity: 35.58 cm³; (15)Molar Volume: 87.3 cm³; (16)Polarizability: 14.1×10^-24cm³; (17)Surface Tension: 57 dyne/cm; (18)Density: 1.63 g/cm³; (19)Flash Point: 169.4 °C; (20)Enthalpy of Vaporization: 62.54 kJ/mol; (21)Boiling Point: 356.4 °C at 760 mmHg; (22)Vapour Pressure: 1.42E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-oxo-propionic acid and thiosemicarbazide at the temperature of 90 - 100 °C. This reaction will need reagent aq. NaHCO₃ with the reaction time of 3 hours. The yield is about 80%.

Uses of 1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-methyl-3-thioxo-: it can be used to produce 3-(trans-crotylthio)-6-phenyl-1,2,4-triazin-5(2H)-one at the ambient temperature. It will need reagent sodium methoxide and solvent methanol. The yield is about 52.1%.

When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable, so you should keep it away from sources of ignition - No smoking. It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.You should not breathe dust. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1\C(=N/NC(=S)N1)C
(2)Std. InChI: InChI=1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)
(3)Std. InChIKey: NKOPQOSBROLOFP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	intraperitoneal	800mg/kg (800mg/kg)		Archives Internationales de Pharmacodynamie et de Therapie. Vol. 95, Pg. 123, 1953.