Ethyl thiooxamate CAS#: 16982-21-1; 凯望编码 (ChemWhat Code): 55730

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名Ethyl thiooxamate
IUPAC Nameethyl 2-amino-2-sulfanylideneacetate
分子结构Structure of Ethyl thiooxamate CAS 16982-21-1
CAS编号 16982-21-1
EINECS Number605-564-7
MDL NumberMFCD00074903
Beilstein Registry NumberNo data available
别名ethyl 2-amino-2-thioxoacetate, ethyl thiooxamate;CAS Number: 16982-21-1
分子式C4H7NO2S
分子量133.169
InChIInChI=1S/C4H7NO2S/c1-2-7-4(6)3(5)8/h2H2,1H3,(H2,5,8)
InChI KeyYMBMCMOZIGSBOA-UHFFFAOYSA-N
Canonical SMILESCCOC(=O)C(=S)N
Patent Information
Patent IDTitlePublication Date
US2013/45999SUBSTITUTED (THIAZOLYL-CARBONYL)IMIDAZOLIDINONES AND USE THEREOF2013
WO2006/125805THIAZOLE DERIVATIVES AND USE THEREOF2006
WO2003/998271-thia-3-aza-dibenzoazulenes as inhibitors of tumour necrosis factor production and intermediates for the preparation thereof2003
US6359134SULFONAMIDE DERIVATIVES, THEIR PRODUCTION AND USE2002

Physical Data

AppearanceYellow crystalline power
Solubilitychloroform: soluble25mg/mL, clear to slightly hazy (colorless to orange)
Refractive index1.5480 (estimate)
Melting Point, °C Solvent (Melting Point)
60-62di-isopropyl ether
60 – 63.5
63 – 66
64 – 65toluene
58-60ethanol
Density, g·cm-3Type (Density)
1.43crystallographic
Chromatographic dataOriginal string
HPLC (High performance liquid chromatography)LC (Method C): 0.816 min

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hchloroform-d1400
1Hdimethylsulfoxide-d6
Chemical shifts1HCDCl3
Spin-spin coupling constantsCDCl3
Chemical shifts13CCDCl3
NMR
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
BandsKBr
Bands
Description (Mass Spectrometry)
LCMS (Liquid chromatography mass spectrometry), ESI (Electrospray ionisation), Spectrum
LCMS (Liquid chromatography mass spectrometry), ESI (Electrospray ionisation)
spectrum
Description (UV/VIS Spectroscopy)
Absorption maxima
Description (Raman Spectroscopy)
Bands

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Ethyl thiooxamate CAS 16982-21-1
Route of Synthesis (ROS) of Ethyl thiooxamate CAS 16982-21-1
ConditionsYield
With hydrogen sulfide; triethylamine In diethyl ether at 0 – 20℃; Inert atmosphere;

Experimental Procedure
1 ethyl amino(thioxo)acetate
To a solution of [(cyanocarbonyl)oxy]ethane (25 g, 0.25 mol) mixed with triethylamine (1 ml) in ether (200 ml) cooled to 0° C. was bubbled H2S for 2 hours. Resulting solution was stirred at RT overnight before charging with N2. 1N HCl (200 ml) was introduced and stirred for another 30 min. Extracted with ether and separated. Organic layer was washed with brine and dried over MgSO4. Filtered and evaporated to afford ethyl amino(thioxo)acetate 6 (32g , 95%) as a yellow solid. 1H NMR (400 MHz, CHLOROFORM-d) δ ppm 1.37 (t, J=7.14 Hz, 3H) 4.34 (q, J=7.14 Hz, 2H) 7.49-8.43 (m, 2H), LC-MS (ESI): m/z 134 (M+H)+.		95%
Stage #1: ethyl cyanoformate With hydrogen sulfide; triethylamine In diethyl ether at 0℃; for 2h; Inert atmosphere;
Stage #2: With hydrogenchloride In diethyl ether; water at 20℃; Inert atmosphere;		95%
With hydrogen sulfide90%

Safety and Hazards

GHS Hazard StatementsNot Classified

Other Data

TransportationNo data available
Under the room temperature and away from light
HS Code293090
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
分子量133.171
logP-0.104
HBA3
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)84.41
Rotatable Bond (RotB)3
Matching Veber Rules2
Use Pattern
Ethyl thiooxamate CAS#: 16982-21-1 is used as pharmaceutical intermediate.

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