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62069-87-8

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Basic Information
CAS No.: 62069-87-8
Name: 3-AMINO-2-BUTENETHIOAMIDE, 98
Article Data: 2
Molecular Structure:
Molecular Structure of 62069-87-8 (3-AMINO-2-BUTENETHIOAMIDE, 98)
Formula: C4H8N2S
Molecular Weight: 116.187
Synonyms: 3-Amino-2-butene-1-thiocarboxamide;3-Aminocrotonothioamide;
Density: 1.158 g/cm3
Melting Point: 135-138 °C(lit.)
Boiling Point: 212.5 °C at 760 mmHg
Flash Point: 82.3 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 84.13000
LogP: 1.53560
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Specification

This chemical is called 2-Butenethioamide, 3-amino-, and its systematic name is 3-aminobut-2-enethioamide. With the molecular formula of C4H8N2S, its molecular weight is 116.18. The CAS registry number of this chemical is 62069-87-8.

Other characteristics of the 2-Butenethioamide, 3-amino- can be summarised as followings: (1)ACD/LogP: -0.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.16; (4)ACD/LogD (pH 7.4): -0.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.29; (8)ACD/KOC (pH 7.4): 22.4; (9)#H bond acceptors: 2; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.57 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 34.84 cm3; (15)Molar Volume: 100.3 cm3; (16)Polarizability: 13.81×10-24cm3; (17)Surface Tension: 60 dyne/cm; (18)Density: 1.158 g/cm3; (19)Flash Point: 82.3 °C; (20)Enthalpy of Vaporization: 44.88 kJ/mol; (21)Boiling Point: 212.5 °C at 760 mmHg; (22)Vapour Pressure: 0.173 mmHg at 25°C.

Uses of this chemical: The 2-Butenethioamide, 3-amino- could react with but-2-ynoic acid, and obtain the 2-(2-aminopropenylidene)-1,3-thiazin-4-one. This reaction needs the reagent of acetone. The yield is 40 %. In addition, this reaction should be taken for 3 hours at the temperature of 40 °C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: S=C(C=C(N)C)N
2.InChI: InChI=1/C4H8N2S/c1-3(5)2-4(6)7/h2H,5H2,1H3,(H2,6,7)
3.InChIKey: IJUDUPSHUGIGMT-UHFFFAOYAU