3-BENZYLSULFANYL-[1,2,4]THIADIAZOL-5-YLAMINE

The 1,2,4-Thiadiazol-5-amine,3-[(phenylmethyl)thio]-, with the CAS registry number 83757-08-8, is also known as 3-(Phenylmethylthio)-1,2,4-thiadiazole-5-ylamine. This chemical's molecular formula is C₉H₉N₃S₂ and molecular weight is 223.32. What's more, both its IUPAC name and systematic name are the same which is called 3-Benzylsulfanyl-1,2,4-thiadiazol-5-amine. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about 1,2,4-Thiadiazol-5-amine,3-[(phenylmethyl)thio]- are: (1) ACD/LogP: 2.65; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.65; (4) ACD/LogD (pH 7.4): 2.65; (5) ACD/BCF (pH 5.5): 60.63; (6) ACD/BCF (pH 7.4): 60.63; (7) ACD/KOC (pH 5.5): 657.14; (8) ACD/KOC (pH 7.4): 657.18; (9) #H bond acceptors: 3; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 82.56 Å²; (13)Index of Refraction: 1.693; (14) Molar Refractivity: 61.46 cm³; (15) Molar Volume: 160.1 cm³; (16) Surface Tension: 76.6 dyne/cm; (17) Density: 1.39 g/cm³; (18) Flash Point: 205.5 °C; (19) Enthalpy of Vaporization: 66.94 kJ/mol; (20) Boiling Point: 416.2 °C at 760 mmHg; (21) Vapour Pressure: 3.89E-07 mmHg at 25 °C.

Uses of 1,2,4-Thiadiazol-5-amine,3-[(phenylmethyl)thio]-: it is used to produce other chemicals. For example, it is used to produce 3-Benzylsulfanyl-4-methyl-4H-[1,2,4]thiadiazol-5-ylideneamine;

The reaction occurs with reagent Ethanol and other condition of heating for 10 hours. The yield is 36 %.

You can still convert the following datas into molecular structure:
(1) SMILES: S(c1nc(sn1)N)Cc2ccccc2
(2) InChI: InChI=1/C9H9N3S2/c10-8-11-9(12-14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12)
(3) InChIKey: UOIUWIYFNWLYPM-UHFFFAOYAB