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Cas Database |
| Name |
5-Amino-1,3,4-thiadiazole-2-thiol |
EINECS | 219-078-4 |
| CAS No. | 2349-67-9 | Density | 2.04 g/cm3 |
| PSA | 118.84000 | LogP | 0.99020 |
| Solubility | Insoluble in water | Melting Point |
231-236 °C |
| Formula | C2H3N3S2 | Boiling Point | 242.3 °C at 760 mmHg |
| Molecular Weight | 133.198 | Flash Point | 100.3 °C |
| Transport Information | N/A | Appearance | white or pale yellow to cream powder |
| Safety | 26-36-36/37 | Risk Codes | 36/37/38-22-20/21/22 |
| Molecular Structure |
|
Hazard Symbols |
 Xi, Xn
|
| 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; |
Article Data | 78 |
5-Amino-1,3,4-thiadiazole-2-thiol Synthetic route
| Conditions | Yield |
|---|---|
| With choline chloride; urea at 80℃; for 2h; | 96.9% |
| In N,N-dimethyl-formamide for 6h; Reflux; | 89% |
| With sodium carbonate In ethanol for 5h; Reflux; | 89% |
- 68967-31-7
2-mercapto-7-methyl-5-oxo-5H-1,3,4-thiadiazolo[3,2-a]pyrimidine
A
- 2349-67-9
2-Amino-5-mercapto-1,3,4-thiadiazole
B
- 28004-46-8
3-amino-6-methyl-1H-pyrimidine-2,4-dione
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water | A 24% B 64% |
- 140-89-6
potassium ethyl xanthogenate
- 79-19-6
thiosemicarbazide
- 2349-67-9
2-Amino-5-mercapto-1,3,4-thiadiazole
| Conditions | Yield |
|---|---|
| In water | 64% |
| Conditions | Yield |
|---|---|
| With carbon disulfide In N-methyl-acetamide; ethanol | |
| With carbon disulfide In N-methyl-acetamide; ethanol; benzene | |
| With carbon disulfide In N-methyl-acetamide; benzene | 42 wt. % |
| With carbon disulfide In N-methyl-acetamide |
- 2349-67-9
2-Amino-5-mercapto-1,3,4-thiadiazole
| Conditions | Yield |
|---|---|
| With sodiumsulfide nonahydrate |
- 16672-04-1
5-thiocyanato-1,3,4-thiadiazol-2-amine
- 2349-67-9
2-Amino-5-mercapto-1,3,4-thiadiazole
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate In ethanol at 0 - 20℃; for 1h; |
| Conditions | Yield |
|---|---|
| Stage #1: 2-Amino-5-mercapto-1,3,4-thiadiazole In methanol Stage #2: 3-glycidoxypropyltrimethoxysilane In methanol at 65℃; for 18h; | 100% |
| In methanol at 65℃; for 18h; |
| Conditions | Yield |
|---|---|
| In water at 60℃; | 100% |
- 2349-67-9
2-Amino-5-mercapto-1,3,4-thiadiazole
| Conditions | Yield |
|---|---|
| In ethyl acetate Milling; Green chemistry; | 99.6% |
| With sodium hydroxide In water at 40℃; for 0.333333h; Temperature; | 9.66 g |
| Conditions | Yield |
|---|---|
| In dimethyl sulfoxide Milling; Green chemistry; | 99.5% |
5-Amino-1,3,4-thiadiazole-2-thiol Consensus Reports
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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