4-ISOPROPYL-3-THIOSEMICARBAZIDE(13431-36-2) IR1
Product Name4-ISOPROPYL-3-THIOSEMICARBAZIDE
CAS13431-36-2
Molecular FormulaC4H11N3S
Molecular Weight133.22
InChIInChI=1S/C4H11N3S/c1-3(2)6-4(8)7-5/h3H,5H2,1-2H3,(H2,6,7,8)
InChIKey WMFXGKCDSJXKHO-UHFFFAOYSA-N
SmilesN(C(NC(C)C)=S)N
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MassMS-IW-9189 4-isopropyl-3-thiosemicarbazide C4H11N3S (Mass of molecular ion: 133)
Source Temperature: 140 °C Sample Temperature: 120 °C Direct, 75 eV
15.0 2.2 17.0 3.1 18.0 11.9 27.0 14.0 28.0 11.3 29.0 1.9 30.0 2.7 31.0 11.8 32.0 100.0 33.0 1.5 39.0 7.9 40.0 2.0 41.0 29.7 42.0 17.9 43.0 76.3 44.0 12.1 45.0 3.4 47.0 1.2 48.0 1.6 56.0 1.2 57.0 8.2 58.0 59.6 59.0 7.3 60.0 42.3 61.0 1.7 62.0 2.2 69.0 1.2 74.0 2.0 75.0 4.8 83.0 10.3 84.0 1.1 86.0 1.7 100.0 1.6 101.0 3.5 102.0 2.9 103.0 1.5 115.0 6.2 116.0 12.8 117.0 2.8 118.0 2.3 133.0 73.6 134.0 6.3 135.0 3.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C4 H11 N3 S 0.039 g : 0.5 ml CDCl3 4-isopropyl-3-thiosemicarbazide 
Assign. Shift(ppm)
A 8.21 B 7.29 C 4.501 D 3.90 E 1.250
Hz ppm Int.3282.71 8.214 61 2917.36 7.300 25 2910.28 7.283 25 1808.96 4.527 30 1802.49 4.511 42 1800.42 4.505 35 1795.78 4.494 35 1793.82 4.489 41 1787.23 4.472 29 1556.88 3.896 170 502.93 1.259 1000 496.46 1.243 979
in CDCl3
KBr disc
nujol mull
