CAS No.6913-13-9,5-AMINO-3-METHYLTHIO-1,2,4-THIADIAZOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6913-13-9
Name:	5-AMINO-3-METHYLTHIO-1,2,4-THIADIAZOLE
Article Data:	9

Formula:	C₃H₅N₃S₂
Molecular Weight:	147.225
Synonyms:	3-Methylmercapto-5-amino-1,2,4-thiadiazole;3-Methylthio-1,2,4-thiadiazole-5-ylamine;
Density:	1.48 g/cm³
Melting Point:	140-144 °C
Boiling Point:	318.1 °C at 760 mmHg
Flash Point:	146.2 °C
Hazard Symbols:	Xi
PSA:	105.34000
LogP:	1.42340

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Specification

The 1,2,4-Thiadiazol-5-amine,3-(methylthio)-, with the CAS registry number 6913-13-9, is also known as 3-Methylthio-1,2,4-thiadiazole-5-ylamine and 3-Methylmercapto-5-amino-1,2,4-thiadiazole. This chemical's molecular formula is C₃H₅N₃S₂ and molecular weight is 147.22. What's more, both its IUPAC name and systematic name are the same which is called 3-(Methylsulfanyl)-1,2,4-thiadiazol-5-amine. Its classification codes are Drug; Therapeutic Agent. When you are dealing with this chemical, you should be very careful. This chemical is irritating to skin or other mucous membranes.

Physical properties about 1,2,4-Thiadiazol-5-amine,3-(methylthio)- are: (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): 70.94; (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)Surface Tension: 83.3 dyne/cm; (17)Density: 1.48 g/cm³; (18)Flash Point: 146.2 °C; (19)Enthalpy of Vaporization: 55.96 kJ/mol; (20)Boiling Point: 318.1 °C at 760 mmHg; (21)Vapour Pressure: 0.000369 mmHg at 25 °C; (22)Melting Point: 140-144 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: S(c1nc(sn1)N)C
(2) InChI: InChI=1/C3H5N3S2/c1-7-3-5-2(4)8-6-3/h1H3,(H2,4,5,6)
(3) InChIKey: HQKQSHMJHHADQB-UHFFFAOYAI

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	375mg/kg (375mg/kg)		Pharmaceutical Chemistry Journal Vol. 11, Pg. 484, 1977.