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5-Amino-1,3,4-thiadiazole-2-thiol

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Name

5-Amino-1,3,4-thiadiazole-2-thiol

EINECS 219-078-4
CAS No. 2349-67-9 Density 2.04 g/cm3
Solubility Insoluble in water Melting Point 231-236 °C
Formula C2H3N3S2 Boiling Point 242.3 °C at 760 mmHg
Molecular Weight 133.20 Flash Point 100.3 °C
Transport Information Appearance white or pale yellow to cream powder
Safety 26-36-36/37 Risk Codes 36/37/38-22-20/21/22
Molecular Structure Molecular Structure of 2349-67-9 (1,3,4-Thiadiazole-2(3H)-thione,5-amino-) Hazard Symbols IrritantXi,HarmfulXn
Synonyms

1,3,4-Thiadiazole-2-thiol,5-amino- (6CI,8CI);2-Amino-1,3,4-thiadiazole-5-mercaptan;2-Amino-5-mercapto-1,3,4-thiadiazole;2-Amino-5-mercaptothiadiazole;2-Mercapto-5-amino-1,3,4-thiadiazole;2-Thiol-5-amino-1,3,4-thiadiazole;5-Amino-1,3,4-thiadiazole-2-thiol;5-Amino-1,3,4-thiadiazoline-2-thione;5-Amino-1,3,4-thidiazole-2-thiol;5-Amino-3H-1,3,4-thiadiazole-2-thione;5-Thio-2-amino-[1,3,4]thiadiazole;ATT;NSC 209061;NSC 21402;WR 180;

 

5-Amino-1,3,4-thiadiazole-2-thiol Consensus Reports

Reported in EPA TSCA Inventory.

5-Amino-1,3,4-thiadiazole-2-thiol Specification

The 2-Amino-5-mercapto-1,3,4-thiadiazole , with cas registry number of 2349-67-9, belongs to the categories of Xanthones; Amines; Cephalosporins. It also has other other registry numbers which are 17374-12-8, 36369-18-3. Its IUPAC name is 5-amino-3H-1,3,4-thiadiazole-2-thione . Its systematic name is called 5-amino-1,3,4-thiadiazole-2(3H)-thione .

Physical properties of 2-Amino-5-mercapto-1,3,4-thiadiazole are: (1) ACD/LogP: -0.77 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): -2.69 ; (4) ACD/LogD (pH 7.4): -2.71 ; (5) ACD/BCF (pH 5.5): 1 ; (6) ACD/BCF (pH 7.4): 1 ; (7) ACD/KOC (pH 5.5): 1 ; (8) ACD/KOC (pH 7.4): 1 ; (9) #H bond acceptors: 3 ; (10) #H bond donors: 3 ; (11) #Freely Rotating Bonds: 0 ; (12) Index of Refraction: 1.99 ; (13) Molar Refractivity: 32.36 cm3 ; (14) Molar Volume: 65.1 cm3 ; (15) Surface Tension: 92 dyne/cm ; (16) Enthalpy of Vaporization: 47.93 kJ/mol ; (17) Vapour Pressure: 0.0342 mmHg at 25°C.

Uses of 2-Amino-5-mercapto-1,3,4-thiadiazole : (1) It is used as an intermediate of pesticide and pharmaceutical. (2) This compound can also be used to prepare many other chemicals. For example, 2-Amino-5-mercapto-1,3,4-thiadiazole could react with adamantan-1-ol to prepare 5-(adamantan-1-ylsulfanyl)-[1,3,4]thiadiazol-2-ylamine using the solvent of Trifluoroacetic acid for 20 min. During the process, Heating is also necessary. The yield is about 58%.

Preparation of 2-Amino-5-mercapto-1,3,4-thiadiazole : It is synthesized from ambazone by cyclization, which is formed from the hydrazine sulfate and ammonium thiocyanate by rearrangement-condensation.

When you are using this chemical, please be cautious about it as the following:
The 2-Amino-5-mercapto-1,3,4-thiadiazole is irritating to eyes, respiratory system and skin. And it harmful by inhalation, in contact with skin and if swallowed. So when use it, remember wear suitable protective clothing and gloves. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. It should be stored in a tightly closed container in a cool, dry, well-ventilated area away from incompatible substances. Keep container closed when not in use.

You can still convert the following datas into molecular structure:
(1) SMILES:S=C1S\C(=N/N1)N ;
(2) InChI:InChI=1/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6) ;
(3) InChIKey:GDGIVSREGUOIJZ-UHFFFAOYAQ

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 250mg/kg (250mg/kg)   National Technical Information Service. Vol. AD691-490,

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