N-METHYLTHIOUREA(598-52-7) IR1
Product NameN-METHYLTHIOUREA
CAS598-52-7
Molecular FormulaC2H6N2S
Molecular Weight90.15
InChIInChI=1S/C2H6N2S/c1-4-2(3)5/h1H3,(H3,3,4,5)
InChIKey KQJQICVXLJTWQD-UHFFFAOYSA-N
SmilesN(C)C(N)=S
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MassMS-NW-2769 N-methylthiourea C2H6N2S (Mass of molecular ion: 90)
Source Temperature: 200 °C Sample Temperature: 130 °C Direct, 75 eV
15.0 4.6 18.0 2.6 27.0 2.0 28.0 23.0 29.0 2.4 30.0 50.5 31.0 3.2 32.0 2.8 33.0 1.9 34.0 1.2 42.0 2.8 43.0 12.0 44.0 1.1 45.0 2.5 46.0 1.0 47.0 2.7 55.0 7.6 56.0 4.4 57.0 33.1 58.0 1.7 59.0 5.2 60.0 27.7 61.0 4.8 62.0 3.7 72.0 1.7 73.0 1.7 74.0 6.0 90.0 100.0 91.0 3.8 92.0 4.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C2 H6 N2 S 0.038 g : 0.5 ml DMSO-d6 N-methylthiourea 
Assign. Shift(ppm)
A 7.59 A 7.45 B 7.2 B 6.90 C 2.82 C 2.64 RESTRICTED INTERNAL ROTATION
Hz ppm Int.3031.49 7.586 195 2978.27 7.453 282 2873.17 7.190 104 2756.59 6.898 466 1127.81 2.822 1000 1053.71 2.637 627
in DMSO-d6
D2O
KBr disc
nujol mull
