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Back ChemicalBook Home>CAS DataBase List>105-55-5More Spectrum> N,N'-Diethylthiourea(105-55-5) MS

N,N'-Diethylthiourea(105-55-5) MS

Molecular FormulaC5H12N2S

Molecular Weight132.23

InChIInChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)

InChIKey FLVIGYVXZHLUHP-UHFFFAOYSA-N

SmilesN(CC)C(NCC)=S


  • Mass

    MS-NW-1999          
    1,3-diethyl-2-thiourea
    C5H12N2S            (Mass of molecular ion:    132)
    

       Source Temperature: 150 °C
       Sample Temperature: 100 °C
       Direct, 75 eV
    

          15.0       1.8
          18.0       4.5
          27.0       7.4
          28.0       8.1
          29.0      10.7
          30.0       8.0
          41.0       1.0
          42.0       3.9
          43.0      13.3
          44.0     100.0
          45.0       3.0
          55.0       7.3
          56.0       4.0
          59.0       2.9
          60.0      21.7
          61.0       1.4
          62.0       1.1
          69.0       1.6
          71.0      11.9
          72.0       1.2
          76.0       1.3
          83.0       3.4
          88.0       5.2
          89.0       1.8
          98.0       2.7
          99.0       5.1
         103.0       1.9
         131.0       3.6
         132.0      60.5
         133.0       4.7
         134.0       3.0
    

90 MHz in D2O

parameter in D2O


  • 1H NMR 89.56 MHz
    C5 H12 N2 S saturated in D2O
    1,3-diethyl-2-thiourea
    ChemicalStructure
        Assign.     Shift(ppm)
    B 3.39 C 1.164 THE SOLVENT SIGNAL REMOVED.

         Hz     ppm     Int.
    

        315.56   3.524     48
        308.19   3.442    136
        301.00   3.361    148
        293.94   3.283     62
        111.38   1.244    472
        104.19   1.164   1000
         96.88   1.082    403
    


  • 1H NMR 300 MHz
    C5 H12 N2 S saturated in D2O
    1,3-diethyl-2-thiourea
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 3.39 D(B) 1.164 J(A,B) 7.2

         Hz     ppm     Int.
    

       1027.79   3.426     48
       1020.65   3.402    131
       1013.48   3.378    133
       1006.34   3.354     51
        356.38   1.188    511
        349.18   1.164   1000
        341.98   1.140    487
    

in D2O



CCl4 solution



KBr disc



nujol mull





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