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CAS No.: | 631-58-3 |
---|---|
Name: | Thiopropionamide |
Article Data: | 22 |
Molecular Structure: | |
Formula: | C3H7NS |
Molecular Weight: | 89.1613 |
Synonyms: | Propionamide,thio- (6CI,7CI,8CI);NSC 400115;Thiopropionamide; |
EINECS: | 678-504-0 |
Density: | 1.028 g/cm3 |
Melting Point: | 40°C |
Boiling Point: | 133.9 °C at 760 mmHg |
Flash Point: | 34.8 °C |
Solubility: | Practically insoluble in water |
Appearance: | Solid |
Hazard Symbols: | Xn |
Risk Codes: | 20/21/22 |
Safety: | 22-36/37/39 |
PSA: | 58.11000 |
LogP: | 1.38280 |
Conditions | Yield |
---|---|
Stage #1: propiononitrile With calcium hydride; tiolacetic acid at 80℃; for 1h; Stage #2: With water In ethyl acetate at 20℃; | 84% |
With diphenylphosphinodithioic acid In isopropyl alcohol at 40 - 60℃; | 83% |
With sodium hydrogensulfide; diethyl amine hydrochloride In 1,4-dioxane; water at 55℃; for 48h; | 76% |
With hexamethyldisilathiane; sodium methylate In various solvent(s) at 20℃; for 4h; | 40% |
With ethanol; hydrogen sulfide; sodium disulfide at 38℃; under 760 Torr; |
Conditions | Yield |
---|---|
With Lawessons reagent In tetrahydrofuran at 20℃; for 0.5h; Inert atmosphere; | 61% |
With diphosphorus pentasulfide; benzene | |
With diphosphorus pentasulfide In diethyl ether at 20℃; for 2h; | |
With Lawessons reagent In tetrahydrofuran at 20℃; for 0.5h; |
Conditions | Yield |
---|---|
With ammonia In N,N-dimethyl-formamide; toluene at 20℃; for 48h; Substitution; | 42% |
thiopropionimidic acid ethyl ester
thiopropanamide
Conditions | Yield |
---|---|
With diethyl ether; hydrogen sulfide |
N,N-diethyl-propionamidine
thiopropanamide
Conditions | Yield |
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With pyridine; hydrogen sulfide |
Conditions | Yield |
---|---|
at 38℃; |
ethanol
hydrogen sulfide
sodium ethanolate
propiononitrile
thiopropanamide
Conditions | Yield |
---|---|
at 60.6℃; under 1330 Torr; Geschwindigkeit; |
diethyl ether
thiopropionimidic acid ethyl ester
hydrogen sulfide
thiopropanamide
thiopropanamide
2-ethyl-5,6,7,8-tetrahydro-4H-thiazolo[4,5-d]azepine hydrobromide
Conditions | Yield |
---|---|
With ethanol for 3h; Reflux; | 100% |
In ethanol for 3h; Reflux; | 0.39 g |
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