102-08-9

1,3-Diphenyl-2-thiourea(102-08-9) MS

Product Name1,3-Diphenyl-2-thiourea

CAS 102-08-9

Molecular FormulaC13H12N2S

Molecular Weight228.31

InChIInChI=1S/C13H12N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)

InChIKey FCSHMCFRCYZTRQ-UHFFFAOYSA-N

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

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1,3-Diphenyl-2-thiourea(102-08-9) MS
Mass

MS-NW-8144          
1,3-diphenylthiourea
C13H12N2S           (Mass of molecular ion:    228)

   Source Temperature: 170 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       4.3
      27.0       1.7
      28.0       3.3
      32.0       1.3
      34.0       2.4
      37.0       1.2
      38.0       2.6
      39.0       8.3
      40.0       2.1
      41.0       1.9
      46.5       1.8
      50.0       6.3
      51.0      22.5
      52.0       3.3
      54.0       1.6
      62.0       1.2
      63.0       3.9
      64.0       4.3
      65.0      13.0
      66.0      18.5
      67.0       2.0
      67.5       2.3
      74.0       1.8
      75.0       1.8
      76.0       3.3
      77.0      51.4
      78.0       4.9
      90.0       1.1
      91.0       7.6
      92.0       9.8
      93.0     100.0
      94.0       7.0
      97.0       1.0
     103.0       1.7
     104.0       1.5
     108.0       1.7
     109.0       5.5
     110.0       4.1
     114.0       1.7
     118.0       2.6
     119.0       5.1
     124.0       1.0
     135.0      36.9
     136.0       9.4
     137.0       2.3
     193.0       1.2
     194.0      19.1
     195.0       5.8
     227.0       4.1
     228.0      21.6
     229.0       3.5
     230.0       1.2

400 MHz in DMSO-d6

90 MHz in CDCl3

1,3-Diphenyl-2-thiourea(102-08-9) MS

¹H NMR	399.65 MHz
C₁₃ H₁₂ N₂ S	0.036 g : 0.5 ml DMSO-d₆
1,3-diphenylthiourea

    Assign.     Shift(ppm)

      A             9.75
      B             7.496
      C             7.326
      D             7.122

     Hz     ppm     Int.

   3895.77   9.748    586
   3001.18   7.510    655
   2999.90   7.507    840
   2992.57   7.488    974
   2991.66   7.486    940
   2937.81   7.351    155
   2935.98   7.347    704
   2933.96   7.342    293
   2928.47   7.328   1000
   2921.87   7.312    309
   2920.04   7.307    704
   2918.03   7.302    167
   2854.47   7.143    210
   2853.37   7.140    376
   2852.27   7.137    252
   2846.04   7.122    606
   2839.81   7.106    179
   2838.71   7.103    275
   2837.43   7.100    175

1,3-Diphenyl-2-thiourea(102-08-9) MS

¹H NMR	89.56 MHz
C₁₃ H₁₂ N₂ S	0.039 g : 0.5 ml CDCl₃
1,3-diphenylthiourea

    Assign.     Shift(ppm)

      A             8.2
      B          7.43 to 7.22

     Hz     ppm     Int.

    733.00   8.185     53
    665.88   7.436     28
    663.00   7.403    176
    660.88   7.380    144
    659.13   7.360   1000
    656.56   7.331    123
    655.38   7.318    133
    653.00   7.292     86
    651.56   7.276     51
    650.19   7.260     41
    649.38   7.251     63
    648.38   7.240     23
    646.94   7.224     39

in DMSO-d6

in CDCl3