N-Allylthiourea(109-57-9) IR1
Product NameN-Allylthiourea
CAS109-57-9
Molecular FormulaC4H8N2S
Molecular Weight116.18
InChIInChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
InChIKey HTKFORQRBXIQHD-UHFFFAOYSA-N
SmilesN(CC=C)C(N)=S
-
MassMS-NW-4960 1-allyl-2-thiourea C4H8N2S (Mass of molecular ion: 116)
Source Temperature: 150 °C Sample Temperature: 120 °C Direct, 75 eV
15.0 2.2 18.0 4.8 26.0 3.6 27.0 8.1 28.0 50.2 29.0 7.4 30.0 36.6 31.0 1.0 32.0 3.1 33.0 2.2 34.0 2.7 37.0 1.5 38.0 3.3 39.0 31.1 40.0 3.2 41.0 50.6 42.0 5.7 43.0 52.7 44.0 2.6 45.0 7.7 46.0 1.3 47.0 2.1 48.0 1.6 52.0 1.6 53.0 1.7 54.0 9.9 55.0 14.3 56.0 87.8 57.0 38.2 58.0 1.8 59.0 5.8 60.0 41.3 61.0 8.1 62.0 2.2 71.0 1.9 72.0 3.5 73.0 2.9 74.0 6.6 76.0 1.5 81.0 2.1 82.0 3.2 83.0 9.0 98.0 1.2 101.0 90.5 102.0 4.6 103.0 4.3 115.0 5.4 116.0 100.0 117.0 6.3 118.0 4.8
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C4 H8 N2 S 0.039 g : 0.5 ml DMSO-d6 1-allyl-2-thiourea 
Assign. Shift(ppm)
A 7.78 A 7.66 B 7.01 C 5.83 D 5.147 E 5.079 F 4.04 F 3.68
Hz ppm Int.3111.94 7.787 60 3062.74 7.664 219 2802.49 7.013 257 2329.59 5.830 195 2067.87 5.175 385 2066.28 5.171 942 2064.58 5.166 985 2062.99 5.162 430 2050.54 5.131 359 2049.07 5.128 844 2047.36 5.123 880 2045.65 5.119 392 2036.99 5.097 460 2035.64 5.094 1000 2034.06 5.090 975 2026.73 5.072 419 2025.39 5.068 918 2023.80 5.064 906 1612.92 4.036 463 1470.83 3.681 106
in CDCl3
in DMSO-d6
KBr disc
nujol mull
