1,1-DIPHENYL-2-THIOUREA(3898-08-6) MS
Product Name1,1-DIPHENYL-2-THIOUREA
CAS3898-08-6
Molecular FormulaC13H12N2S
Molecular Weight228.31
InChIInChI=1S/C13H12N2S/c14-13(16)15(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,14,16)
InChIKey FPZXQVCYHDMIIA-UHFFFAOYSA-N
SmilesN(C1=CC=CC=C1)(C1=CC=CC=C1)C(N)=S
-
MassMS-NW-0300 1,1-diphenylthiourea C13H12N2S (Mass of molecular ion: 228)
Source Temperature: 170 °C Sample Temperature: 0 °C Direct, 75 eV
16.0 3.0 17.0 4.3 27.0 1.1 32.0 1.5 35.0 1.7 36.0 13.4 38.0 4.5 39.0 4.4 50.0 2.9 51.0 14.3 52.0 1.6 59.0 4.4 60.0 5.6 63.0 2.3 64.0 1.9 65.0 5.5 66.0 8.6 74.0 1.0 75.0 1.0 76.0 1.5 77.0 23.6 78.0 2.5 83.5 4.5 84.0 1.0 84.5 1.0 91.0 3.3 92.0 1.5 93.0 1.4 104.0 2.6 109.0 1.1 110.0 4.5 114.0 2.7 115.0 2.9 118.0 10.1 119.0 100.0 120.0 8.8 126.0 1.0 128.0 1.0 139.0 2.1 140.0 1.7 141.0 2.8 142.0 1.7 143.0 1.0 154.0 1.3 166.0 4.5 167.0 24.5 168.0 40.4 169.0 64.3 170.0 8.4 193.0 3.1 194.0 18.9 195.0 5.9 196.0 1.1 227.0 5.5 228.0 40.3 229.0 6.6 230.0 2.2
400 MHz in DMSO-d6
90 MHz in DMSO-d6
-
1H NMR 399.65 MHz C13 H12 N2 S 0.039 g : 0.5 ml DMSO-d6 1,1-diphenylthiourea 
Assign. Shift(ppm)
A 7.37 B 7.25
Hz ppm Int.2957.76 7.401 64 2949.34 7.380 373 2946.04 7.372 421 2943.48 7.366 1000 2939.70 7.356 77 2938.72 7.354 73 2937.38 7.350 94 2907.35 7.275 66 2904.79 7.269 90 2901.49 7.261 103 2898.80 7.254 102 2896.97 7.249 67 2895.87 7.247 80 2892.70 7.239 65
-
1H NMR 89.56 MHz C13 H12 N2 S 0.043 g : 0.5 ml DMSO-d6 1,1-diphenylthiourea Assign. Shift(ppm)
A 7.49 B 7.62 to 7.11
Hz ppm Int.671.63 7.500 42 670.50 7.487 46 669.75 7.479 45 669.06 7.471 45 668.69 7.467 45 667.88 7.458 44 667.13 7.449 43 666.44 7.442 45 662.19 7.394 167 658.19 7.350 1000 655.69 7.322 187 653.88 7.302 101 652.88 7.290 100 651.00 7.269 67 649.75 7.255 48 649.13 7.248 42 648.00 7.236 33 646.63 7.221 52 645.19 7.204 30
in DMSO-d6
KBr disc
nujol mull
