OLTIPRAZ

The 3H-1,2-Dithiole-3-thione,4-methyl-5-(2-pyrazinyl)-, with the CAS registry number 64224-21-1, is also known as 4-Methyl-5-pyrazinyl-3H-1,2-dithiole-3-thione. Its EINECS number is 264-736-6. This chemical's molecular formula is C₈H₆N₂S₃ and molecular weight is 226.34. What's more, its systematic name is 4-Methyl-5-(2-pyrazinyl)-3H-1,2-dithiole-3-thione. Its classification codes are: (1)Anthelmintics; (2)Anti-Infective Agents; (3)Anti-Retroviral Agents; (4)Anticarcinogenic agents; (5)Antineoplastic Agents; (6)Antiparasitic Agents; (7)Antiplatyhelmintic Agents; (8)Antiviral agents; (9)Drug / Therapeutic Agent; (10)Enzyme Inhibitors; (11)Human Data; (12)Mutation data; (13)Nucleic Acid Synthesis Inhibitors; (14)Protective Agents; (15)Reverse transcriptase inhibitors; (16)Schistosomicides.

Physical properties of 3H-1,2-Dithiole-3-thione,4-methyl-5-(2-pyrazinyl)- are: (1)ACD/LogP: 2.613; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.61; (4)ACD/LogD (pH 7.4): 2.61; (5)ACD/BCF (pH 5.5): 57.03; (6)ACD/BCF (pH 7.4): 57.03; (7)ACD/KOC (pH 5.5): 628.99; (8)ACD/KOC (pH 7.4): 628.99; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 108.47 Å²; (13)Index of Refraction: 1.76; (14)Molar Refractivity: 61.423 cm³; (15)Molar Volume: 149.251 cm³; (16)Polarizability: 24.35×10^-24cm³; (17)Surface Tension: 87.97 dyne/cm; (18)Density: 1.517 g/cm³; (19)Flash Point: 200.627 °C; (20)Enthalpy of Vaporization: 63.444 kJ/mol; (21)Boiling Point: 408.124 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Uses of 3H-1,2-Dithiole-3-thione,4-methyl-5-(2-pyrazinyl)-: it can be used to produce 2-ethyl-4-methyl-5-pyrazin-2-yl-isothiazole-3-thione by heating. It will need solvent CH₂Cl₂ with the reaction time of 12 hours. The yield is about 75%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C\2SS/C(c1nccnc1)=C/2C
(2)Std. InChI: InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3
(3)Std. InChIKey: CKNAQFVBEHDJQV-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD	oral	> 50mg/kg (50mg/kg)		Drugs of the Future. Vol. 5, Pg. 359, 1980.
man	TDLo	oral	43mg/kg/D (43mg/kg)	GASTROINTESTINAL: NAUSEA OR VOMITING	Drugs of the Future. Vol. 5, Pg. 359, 1980.
monkey	LD	oral	> 100mg/kg (100mg/kg)		Drugs of the Future. Vol. 5, Pg. 359, 1980.
mouse	LD50	oral	> 5gm/kg (5000mg/kg)		"Current Chemotherapy, Proceedings of the 10th International Congress of Chemotherapy, Zurich 1977," Siegenthaler, W., and R. Luethy, eds., 2 vols., Washington, DC, American Soc. for Microbiology, 1978Vol. 1, Pg. 148, 1978.