5-M-TOLYLAMINO-[1,3,4]THIADIAZOLE-2-THIOL

The 5-[(3-Methylphenyl)amino]-3H-1, 3, 4-thiadiazole-2-thione, with the CAS registry number 52494-32-3, is also known as 5-(3-Toluidino)-1, 3, 4-thiadiazole-2-thiol. This chemical's molecular formula is C₉H₉N₃S₂ and molecular weight is 223.3179. What's more, its IUPAC name is 5-(3-Methylanilino)-3H-1, 3, 4-thiadiazole-2-thione.

Physical properties about 5-[(3-Methylphenyl)amino]-3H-1, 3, 4-thiadiazole-2-thione are: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.41; (4)ACD/LogD (pH 7.4): 0.75; (5)ACD/BCF (pH 5.5): 24.52; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 192.55; (8)ACD/KOC (pH 7.4): 4.25; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 76.23 Å²; (13)Index of Refraction: 1.736; (14)Molar Refractivity: 63.03 cm³; (15)Molar Volume: 156.8 cm³; (16)Polarizability: 24.98×10^-24 cm³; (17)Surface Tension: 52.4 dyne/cm; (18)Density: 1.42 g/cm³; (19)Flash Point: 154 °C; (20)Enthalpy of Vaporization: 57.37 kJ/mol; (21)Boiling Point: 331 °C at 760 mmHg; (22)Vapour Pressure: 0.00016 mmHg at 25 °C.

Uses of 5-[(3-Methylphenyl)amino]-3H-1, 3, 4-thiadiazole-2-thione: it is used to produce other chemicals. For example, it is used to produce [(5-m-Tolylamino-[1, 3, 4]thiadiazol-2-ylsulfanyl)-acetyl]-urea by heating. The reaction needs reagent Sodium hydroxyde and solvent Methanol. The reaction time is 3 hours. The yield is about 62 %.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C1S\C(=N/N1)Nc2cccc(c2)C
(2) InChI: InChI=1/C9H9N3S2/c1-6-3-2-4-7(5-6)10-8-11-12-9(13)14-8/h2-5H,1H3,(H,10,11)(H,12,13)
(3) InChIKey: DRCBGFQZMQJJJL-UHFFFAOYAA