1-ALLYL-3-(2-HYDROXYETHYL)-2-THIOUREA(105-81-7) IR1
Product Name1-ALLYL-3-(2-HYDROXYETHYL)-2-THIOUREA
CAS105-81-7
Molecular FormulaC6H12N2OS
Molecular Weight160.24
InChIInChI=1S/C6H12N2OS/c1-2-3-7-6(10)8-4-5-9/h2,9H,1,3-5H2,(H2,7,8,10)
InChIKey VUVPNTYTOUGMDG-UHFFFAOYSA-N
SmilesN(CCO)C(NCC=C)=S
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MassMS-NW-0208 1-allyl-3-(2-hydroxyethyl)thiourea C6H12N2OS (Mass of molecular ion: 160)
Source Temperature: 220 °C Sample Temperature: 0 °C Direct, 75 eV
15.0 5.7 18.0 3.6 19.0 2.9 26.0 2.2 27.0 12.6 28.0 31.5 29.0 4.8 30.0 59.1 31.0 6.9 32.0 1.4 33.0 1.1 34.0 1.8 38.0 2.2 39.0 31.7 40.0 3.2 41.0 100.0 42.0 15.8 43.0 28.5 44.0 15.6 45.0 18.3 46.0 2.1 47.0 2.2 52.0 1.2 54.0 7.8 55.0 8.4 56.0 74.3 57.0 50.7 58.0 11.0 59.0 8.5 60.0 30.0 61.0 3.1 62.0 7.0 67.0 2.7 68.0 3.7 69.0 7.1 70.0 2.6 71.0 2.4 72.0 7.4 73.0 8.5 74.0 8.8 75.0 2.5 76.0 1.0 77.0 4.2 81.0 2.2 82.0 2.2 83.0 17.8 84.0 2.3 85.0 1.5 86.0 17.3 87.0 3.2 88.0 2.0 90.0 1.5 95.0 2.1 98.0 2.0 99.0 3.5 100.0 9.9 101.0 32.5 102.0 2.4 103.0 3.2 104.0 3.5 109.0 1.1 113.0 2.5 114.0 3.3 115.0 12.6 116.0 3.2 117.0 3.2 125.0 2.2 126.0 2.0 127.0 8.4 129.0 3.8 131.0 1.0 141.0 4.0 142.0 5.0 143.0 1.8 145.0 80.1 146.0 5.7 147.0 4.1 159.0 3.4 160.0 97.2 161.0 9.1 162.0 5.1
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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1H NMR 89.56 MHz C6 H12 N2 O S 0.048 g : 0.5 ml DMSO-d6 1-allyl-3-(2-hydroxyethyl)thiourea 
Assign. Shift(ppm)
A 7.5 B 7.4 C 5.85 D 5.13 E 5.09 F 4.74 G 4.045 J 3.44
Hz ppm Int.679.25 7.585 160 663.94 7.414 157 543.63 6.071 66 538.31 6.011 127 533.56 5.958 105 528.44 5.901 154 526.25 5.876 98 523.31 5.844 81 521.00 5.818 205 516.31 5.765 168 511.06 5.707 255 505.94 5.650 135 471.25 5.262 104 469.50 5.243 300 467.56 5.221 408 465.94 5.203 171 460.94 5.147 170 459.44 5.130 378 457.94 5.114 242 457.44 5.108 237 456.00 5.092 106 453.88 5.068 96 452.19 5.050 232 450.19 5.027 317 449.50 5.019 324 448.63 5.010 226 448.00 5.003 219 447.56 4.998 222 446.00 4.980 99 424.19 4.737 253 367.75 4.107 272 366.25 4.090 186 362.38 4.047 475 358.31 4.001 191 357.00 3.987 245 355.50 3.970 134 310.44 3.467 1000
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1H NMR 399.65 MHz C6 H12 N2 O S 0.040 g : 0.5 ml DMSO-d6 1-allyl-3-(2-hydroxyethyl)thiourea Assign. Shift(ppm)
A *1 7.60 B *1 7.44 C 5.837 D 5.146 E 5.071 F 4.77 G 4.05 J 3.48 SIGNAL J OVERLAPPED BY THE IMPURITY PEAK.
Hz ppm Int.3038.82 7.604 184 2974.37 7.443 243 2348.63 5.877 166 2343.63 5.865 173 2338.26 5.851 213 2337.16 5.849 179 2331.54 5.834 241 2326.29 5.821 210 2321.17 5.809 221 2065.92 5.170 394 2064.33 5.166 434 2062.62 5.162 256 2048.71 5.127 376 2047.12 5.123 421 2045.53 5.119 265 2032.59 5.086 432 2031.01 5.082 456 2022.34 5.061 401 2020.75 5.057 412 1907.96 4.775 203 1617.92 4.049 372 1394.29 3.489 760 1389.40 3.477 1000 1367.80 3.423 219
KBr disc
nujol mull
