4-PHENYL-3-THIOSEMICARBAZIDE(5351-69-9) IR1
Product Name4-PHENYL-3-THIOSEMICARBAZIDE
CAS5351-69-9
Molecular FormulaC7H9N3S
Molecular Weight167.23
InChIInChI=1S/C7H9N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)
InChIKey KKIGUVBJOHCXSP-UHFFFAOYSA-N
SmilesN(C(NC1=CC=CC=C1)=S)N
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MassMS-NW-2083 4-phenyl(thiosemicarbazide) C7H9N3S (Mass of molecular ion: 167)
Source Temperature: 220 °C Sample Temperature: 140 °C Direct, 75 eV
16.0 2.0 17.0 3.7 18.0 2.5 27.0 2.1 28.0 4.9 29.0 1.4 30.0 1.2 31.0 4.1 32.0 100.0 33.0 1.5 34.0 4.5 37.0 1.6 38.0 2.8 39.0 8.1 40.0 1.1 41.0 1.0 43.0 1.0 45.0 2.3 50.0 6.3 51.0 21.2 52.0 2.9 59.0 1.1 60.0 1.1 62.0 1.2 63.0 3.4 64.0 3.5 65.0 10.2 66.0 6.1 67.5 1.2 74.0 3.0 75.0 3.1 76.0 3.3 77.0 58.3 78.0 6.6 91.0 9.8 92.0 5.1 93.0 19.2 94.0 1.7 103.0 3.2 104.0 4.5 108.0 1.5 109.0 11.2 110.0 2.9 118.0 14.4 119.0 2.3 133.0 4.1 135.0 37.2 136.0 28.6 137.0 8.1 138.0 1.6 149.0 1.0 150.0 1.9 167.0 48.9 168.0 4.8 169.0 2.4
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H9 N3 S 0.038 g : 0.5 ml DMSO-d6 4-phenyl(thiosemicarbazide) 
Assign. Shift(ppm)
A *1 9.6 B *1 9.11 C 7.65 D 7.301 E 7.101 F 4.8
Hz ppm Int.3642.12 9.114 419 3080.14 7.708 23 3078.31 7.703 27 3060.00 7.657 343 3057.71 7.651 329 3053.89 7.642 371 3036.80 7.599 31 3036.04 7.597 29 3035.28 7.595 26 3034.06 7.592 24 3033.14 7.590 23 2925.72 7.321 613 2923.74 7.316 274 2918.09 7.302 1000 2909.85 7.281 681 2844.85 7.119 283 2837.52 7.101 462 2830.05 7.082 204 1908.42 4.776 73
in CDCl3
KBr disc
nujol mull
