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39512-80-6

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Basic Information
CAS No.: 39512-80-6
Name: 1,2,4-Oxadiazole-3-carbothioamide
Article Data: 2
Molecular Structure:
Molecular Structure of 39512-80-6 (1,2,4-Oxadiazole-3-carbothioamide)
Formula: C3H3N3OS
Molecular Weight: 129.142
Synonyms: CHEMBRDG-BB 4016419;1,2,4-OXADIAZOLE-3-CARBOTHIOAMIDE;1,2,4-oxadiazole-3-carbothioamide(SALTDATA: FREE)
Density: 1.514 g/cm3
Boiling Point: 265.8 °C at 760 mmHg
Flash Point: 114.5 °C
Hazard Symbols: Xi
Risk Codes: 41
Safety: 26-39
PSA: 97.03000
LogP: 0.40410
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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.

The 1,2,4-Oxadiazole-3-carbothioamide could react with phenylhydrazine to obtain the amino-phenylhydrazono-thioacetic acid amide

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