Propanethioamide (9CI) (631-58-3)

The Thiopropionamide with the cas number 631-58-3 is also called Propionamide,thio- (6CI,7CI,8CI). Both the systematic name and IUPAC name are propanethioamide. Its molecular formula is C₃H₇NS. This chemical should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 0.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.27; (4)ACD/LogD (pH 7.4): 0.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 33.46; (8)ACD/KOC (pH 7.4): 33.47; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.33 Å²; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 26.77 cm³; (15)Molar Volume: 86.7 cm³; (16)Polarizability: 10.61×10^-24cm³; (17)Surface Tension: 47 dyne/cm; (18)Enthalpy of Vaporization: 37.14 kJ/mol; (19)Vapour Pressure: 8.28 mmHg at 25°C.

Preparation: This chemical can be prepared by propionitrile. This reaction needs reagent diphenylphosphinodithioic acid and solvent propan-2-ol at temperature of 40-60 °C. The yield is 83%.

Uses: This chemical can react with 2-chloro-3-oxo-valeric acid ethyl ester to product 2,4-diethyl-thiazole-5-carboxylic acid ethyl ester. This reaction needs solvent ethanol at temperature of 20 °C. The yield is 86%. This reaction is Condensation.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should take the following instructions. Firstly, you should not breathe dust. Then you should wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C(N)CC
(2)InChI: InChI=1/C3H7NS/c1-2-3(4)5/h2H2,1H3,(H2,4,5)
(3)InChIKey: WPZSAUFQHYFIPG-UHFFFAOYAN