-
Name
1,2,4-Oxadiazole-3-carbothioamide
- EINECS
- CAS No. 39512-80-6
- Article Data2
- CAS DataBase
- Density 1.514 g/cm3
- Solubility
- Melting Point
- Formula C3H3N3OS
- Boiling Point 265.8 °C at 760 mmHg
- Molecular Weight 129.142
- Flash Point 114.5 °C
- Transport Information
- Appearance
- Safety 26-39
- Risk Codes 41
-
Molecular Structure
- Hazard Symbols Xi
- Synonyms CHEMBRDG-BB 4016419;1,2,4-OXADIAZOLE-3-CARBOTHIOAMIDE;1,2,4-oxadiazole-3-carbothioamide(SALTDATA: FREE)
- PSA 97.03000
- LogP 0.40410
1,2,4-Oxadiazole-3-carbothioamide Specification
This chemical is called 1,2,4-Oxadiazole-3-carbothioamide, and its CAS registry number is 39512-80-6. With the molecular formula of C3H3N3OS, its molecular weight is 129.14.
Other characteristics of the 1,2,4-Oxadiazole-3-carbothioamide can be summarised as followings: (1)ACD/LogP: -0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.78; (4)ACD/LogD (pH 7.4): -0.78; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.99; (8)ACD/KOC (pH 7.4): 8.98; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 74.25 Å2; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 30.92 cm3; (15)Molar Volume: 85.2 cm3; (16)Polarizability: 12.25×10-24cm3; (17)Surface Tension: 94 dyne/cm; (18)Density: 1.514 g/cm3; (19)Flash Point: 114.5 °C; (20)Enthalpy of Vaporization: 50.37 kJ/mol; (21)Boiling Point: 265.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00899 mmHg at 25°C.
Uses of this chemical: The 1,2,4-Oxadiazole-3-carbothioamide could react with phenylhydrazine to obtain the amino-phenylhydrazono-thioacetic acid amide. This reaction needs the solvent of ethanol. The yield is 20 %. In addition, this reaction should be taken for 30 minutes. The other condition is heating.
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You can still convert the following datas into molecular structure:
1.SMILES: S=C(N)c1ncon1
2.InChI: InChI=1/C3H3N3OS/c4-2(8)3-5-1-7-6-3/h1H,(H2,4,8)
3.InChIKey: XSQHJTHMNXYPPY-UHFFFAOYAQ
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