1-BENZOYL-2-THIOUREA(614-23-3) IR2
Product Name1-BENZOYL-2-THIOUREA
CAS614-23-3
Molecular FormulaC8H8N2OS
Molecular Weight180.23
InChIInChI=1S/C8H8N2OS/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)
InChIKey DQMWMUMCNOJLSI-UHFFFAOYSA-N
SmilesC(NC(N)=S)(=O)C1=CC=CC=C1
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MassMS-NW-0201 benzoylthiourea C8H8N2OS (Mass of molecular ion: 180)
Source Temperature: 180 °C Sample Temperature: 0 °C Direct, 75 eV
18.0 1.1 27.0 1.7 28.0 1.9 32.0 1.0 38.0 1.3 39.0 2.5 43.0 7.4 44.0 1.0 50.0 9.8 51.0 25.5 52.0 2.3 59.0 1.9 60.0 3.8 65.0 1.1 74.0 3.5 75.0 2.8 76.0 4.3 77.0 76.4 78.0 6.4 81.0 1.1 90.0 1.1 104.0 2.2 105.0 100.0 106.0 8.1 109.0 1.7 110.0 11.4 111.0 1.0 152.0 1.3 180.0 54.4 181.0 6.0 182.0 3.1
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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1H NMR 89.56 MHz C8 H8 N2 O S 0.040 g : 0.5 ml DMSO-d6 benzoylthiourea 
Assign. Shift(ppm)
A 11.20 B *1 9.87 C *1 9.54 D 7.94 E 7.60 F 7.52
Hz ppm Int.1002.76 11.197 254 884.33 9.875 128 855.18 9.549 112 719.31 8.032 34 716.53 8.001 399 714.99 7.984 492 713.31 7.965 210 712.65 7.958 186 710.96 7.939 177 709.20 7.919 550 706.86 7.893 673 694.63 7.757 32 692.94 7.738 74 691.26 7.719 67 686.06 7.661 217 685.11 7.650 241 682.32 7.619 171 681.15 7.606 406 679.10 7.583 1000 677.12 7.561 454 674.49 7.532 208 672.66 7.511 270 671.19 7.495 513 669.58 7.477 121 668.85 7.469 90 666.87 7.447 86 665.26 7.429 153 664.23 7.417 80 662.40 7.397 104
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1H NMR 399.65 MHz C8 H8 N2 O S 0.041 g : 0.5 ml DMSO-d6 benzoylthiourea Assign. Shift(ppm)
A 11.3 B *1 9.90 C *1 9.61 D 7.942 E 7.639 F 7.520
Hz ppm Int.4506.63 11.277 439 3955.30 9.897 216 3841.55 9.613 196 3181.42 7.961 134 3179.40 7.956 712 3178.31 7.953 886 3173.18 7.940 273 3171.16 7.935 1000 3169.88 7.932 842 3062.73 7.664 120 3061.63 7.661 221 3060.35 7.658 147 3055.95 7.647 166 3054.12 7.642 543 3052.47 7.638 209 3047.89 7.627 227 3046.79 7.624 392 3045.51 7.621 228 3013.64 7.541 153 3011.99 7.537 698 3010.34 7.533 326 3008.14 7.527 86 3003.93 7.517 980 2998.25 7.503 192 2996.60 7.499 461
in DMSO-d6
KBr disc
nujol mull
