621-01-2

4,4'-DIMETHYLTHIOCARBANILIDE(621-01-2) MS

Product Name4,4'-DIMETHYLTHIOCARBANILIDE

CAS 621-01-2

Molecular FormulaC15H16N2S

Molecular Weight256.37

InChIInChI=1S/C15H16N2S/c1-11-3-7-13(8-4-11)16-15(18)17-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,16,17,18)

InChIKey ULNVBRUIKLYGDF-UHFFFAOYSA-N

SmilesN(C1=CC=C(C)C=C1)C(NC1=CC=C(C)C=C1)=S

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4,4'-DIMETHYLTHIOCARBANILIDE(621-01-2) MS
Mass

MS-NW-0214          
1,3-di(p-tolyl)-2-thiourea
C15H16N2S           (Mass of molecular ion:    256)

   Source Temperature: 200 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      18.0       1.8
      27.0       2.6
      28.0       1.6
      38.0       1.3
      39.0       8.7
      41.0       2.7
      45.0       2.0
      50.0       3.0
      51.0       6.1
      52.0       3.3
      53.0       3.2
      54.0       1.0
      62.0       1.6
      63.0       5.8
      64.0       2.0
      65.0      15.1
      66.0       1.5
      74.5       1.3
      75.0       1.0
      76.0       1.0
      77.0      11.5
      78.0       4.4
      79.0       8.0
      80.0       1.9
      89.0       5.7
      90.0       3.4
      91.0      35.9
      92.0       4.1
     104.0       3.4
     105.0       1.9
     106.0      60.5
     107.0     100.0
     108.0       8.0
     116.0       1.9
     117.0       1.9
     121.0       2.2
     123.0       4.1
     124.0       8.6
     125.0       1.0
     126.0       1.0
     127.0       3.2
     128.0       2.7
     131.0       1.6
     132.0       4.8
     133.0       4.9
     148.0      10.3
     149.0      25.0
     150.0       9.2
     151.0       1.9
     221.0       3.6
     222.0      13.3
     223.0       6.7
     224.0       1.1
     239.0       1.0
     255.0       4.3
     256.0      35.0
     257.0       6.8
     258.0       2.2

90 MHz in DMSO-d6

400 MHz in DMSO-d6

4,4'-DIMETHYLTHIOCARBANILIDE(621-01-2) MS

¹H NMR	89.56 MHz
C₁₅ H₁₆ N₂ S	0.036 g : 0.5 ml DMSO-d₆
1,3-di(p-tolyl)-2-thiourea

    Assign.     Shift(ppm)

      A             9.57
      B             7.327
      C             7.131
      D             2.274
     
     J(B,C)=8.5HZ

     Hz     ppm     Int.

    857.44   9.574    201
    662.13   7.394    223
    653.69   7.299    502
    641.56   7.164    430
    632.94   7.068    200
    203.75   2.276   1000

4,4'-DIMETHYLTHIOCARBANILIDE(621-01-2) MS

¹H NMR	399.65 MHz
C₁₅ H₁₆ N₂ S	0.039 g : 0.5 ml DMSO-d₆
1,3-di(p-tolyl)-2-thiourea

    Assign.     Shift(ppm)

      A             9.62
      B             7.343
      C             7.124
      D             2.270

     Hz     ppm     Int.

   3843.69   9.618    260
   2939.45   7.356    347
   2931.06   7.335    414
   2850.95   7.134    369
   2842.56   7.113    307
    907.29   2.271   1000

KBr disc