CAS No.5319-77-7,2-AMINO-5-(METHYLTHIO)-1,3,4-THIADIAZOLE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	5319-77-7
Name:	2-AMINO-5-(METHYLTHIO)-1,3,4-THIADIAZOLE
Article Data:	26

Formula:	C₃H₅N₃S₂
Molecular Weight:	147.225
Synonyms:	1,3,4-Thiadiazole,2-amino-5-(methylthio)- (6CI,7CI,8CI);2-Amino-5-(methylthio)-1,3,4-thiadiazole;2-Amino-5-methylmercapto-1,3,4-thiadiazole;2-Amino-5-methylthio-1,2,4-thiadiazol;5-(Methylthio)-2-amino-1,3,4-thiadiazole;5-(Methylthio)-[1,3,4]thiadiazol-2-amine;5-Amino-2-(methylthio)-1,3,4-thiadiazole;NSC 67524;5-(methylsulfanyl)-1,3,4-thiadiazol-2-amine;1,3,4-Thiadiazol-2-amine, 5-(methylthio)-;1,3, 4-Thiadiazole, 2-amino-5- (methylthio)-;1,3,4-Thiadiazol-2-amine, 5-(methylthio)- (9CI);2-Amino-5-(methylthio)-1,3,4-thiadiazole;2-Amino-5-methylmercapto-1,3,4-thiadiazole;5-(methylthio)-1,3,4-thiadiazol-2-amine;
EINECS:	203-573-7
Density:	1.48 g/cm³
Melting Point:	178-181 °C(lit.)
Boiling Point:	318.1 °C at 760 mmHg
Flash Point:	146.2 °C
Appearance:	Yellowish crystalline powder
Hazard Symbols:	Xn
Risk Codes:	20/22
Safety:	22-24/25
PSA:	106.07000
LogP:	0.77230

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Specification

The 2-Amino-5-methylthio-1,3,4-thidiazole, with the CAS registry number 5319-77-7 and EINECS registry number 203-573-7, has the systematic name of 5-(methylsulfanyl)-1,3,4-thiadiazol-2-amine. It is a kind of yellowish crystalline powder, and belongs to the following product categories: Amines; Oxadiazoles & Thiadiazoles; Oxadiazoles & Thiadiazoles; Building Blocks; Heterocyclic Building Blocks; Thiadiazoles. And the molecular formula of the chemical is C₃H₅N₃S₂.

The characteristics of 2-Amino-5-methylthio-1,3,4-thidiazole are as followings: (1)ACD/LogP: 0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.87; (4)ACD/LogD (pH 7.4): 0.87; (5)ACD/BCF (pH 5.5): 2.71; (6)ACD/BCF (pH 7.4): 2.71; (7)ACD/KOC (pH 5.5): 70.97; (8)ACD/KOC (pH 7.4): 71; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 82.56 Å²; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 36.74 cm³; (15)Molar Volume: 99.2 cm³; (16)Polarizability: 14.56×10^-24cm³; (17)Surface Tension: 83.3 dyne/cm; (18)Density: 1.48 g/cm³; (19)Flash Point: 146.2 °C; (20)Enthalpy of Vaporization: 55.96 kJ/mol; (21)Boiling Point: 318.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000369 mmHg at 25°C.

Preparation of 2-Amino-5-methylthio-1,3,4-thidiazole: This chemical can be prepared by 5-amino-3H-[1,3,4]thiadiazole-2-thione and iodomethane. The reaction will need reagent aq. KOH, and the yield is about 55%.

Uses of 2-Amino-5-methylthio-1,3,4-thidiazole: It can react with acetic acid anhydride to produce N-(5-methylsulfanyl-[1,3,4]thiadiazol-2-yl)-acηmide. This reaction will need reagent AcOH, and the temperature of 35-40°C, and the yield is about 97%.

You should be cautious while dealing with this chemical. It is harmful by inhalation and if swallowed. Therefore, you had better take the following instructions: Do not breathe dust and then try to avoid contacting with skin and eyes.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S(c1nnc(s1)N)C
(2)InChI: InChI=1/C3H5N3S2/c1-7-3-6-5-2(4)8-3/h1H3,(H2,4,5)
(3)InChIKey: PCLAZAJARAIGGD-UHFFFAOYAF

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	980mg/kg (980mg/kg)		Pharmaceutical Chemistry Journal Vol. 11, Pg. 484, 1977.