2-AMINO-5-BENZYLTHIO-1,3,4-THIADIAZOLE

The 1,3,4-Thiadiazol-2-amine,5-[(phenylmethyl)thio]-, with the CAS registry number 25660-71-3, is also known as 2-Amino-5-benzylthio-1,3,4-thiadiazole. This chemical's molecular formula is C₉H₉N₃S₂ and molecular weight is 223.32. What's more, its IUPAC name is 2-Amino-2-propylpentanoic acid.

Physical properties about this chemical 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): 60.62; (6)ACD/BCF (pH 7.4): 60.63; (7)ACD/KOC (pH 5.5): 657.07; (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)Polarizability: 24.36×10^-24cm³; (17)Surface Tension: 76.6 dyne/cm; (18)Density: 1.39 g/cm³; (19)Flash Point: 205.5 °C; (20)Enthalpy of Vaporization: 66.94 kJ/mol; (21)Boiling Point: 416.2 °C at 760 mmHg; (22)Vapour Pressure: 3.89E-07 mmHg at 25 °C.

Preparation of 1,3,4-Thiadiazol-2-amine,5-[(phenylmethyl)thio]: this chemical can be prepared by Chloromethyl-benzene and 5-Amino-3H-[1,3,4]thiadiazole-2-thione. This reaction needs reagent KOH. The yield is 83 %.

Uses of 1,3,4-Thiadiazol-2-amine,5-[(phenylmethyl)thio]: it can react with 5-Chloro-pentanoyl chloride to give 5-Chloro-pentanoic acid (5-benzylsulfanyl-[1,3,4]thiadiazol-2-yl)-amide. The reaction occurs with reagents Et₃N, 4-DMAP. The reaction needs solvent CH₂Cl₂. This reaction will occur at temperature of Ambient temperature for 3 hours. The yield is 90 %.

You can still convert the following datas into molecular structure:
(1) SMILES: S(c1nnc(s1)N)Cc2ccccc2
(2) InChI: InChI=1/C9H9N3S2/c10-8-11-12-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
(3) InChIKey: BHIGBGKIAJJBGD-UHFFFAOYAG

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	> 600mg/kg (600mg/kg)		United States Patent Document. Vol. #5401853,
mouse	LD50	oral	> 600mg/kg (600mg/kg)		United States Patent Document. Vol. #5401853,