1,3-Di-tert-butyl-2-thiourea(4041-95-6) IR2
Product Name1,3-Di-tert-butyl-2-thiourea
CAS4041-95-6
Molecular FormulaC9H20N2S
Molecular Weight188.33
InChIInChI=1S/C9H20N2S/c1-8(2,3)10-7(12)11-9(4,5)6/h1-6H3,(H2,10,11,12)
InChIKey LTMHEXFMSAISLN-UHFFFAOYSA-N
SmilesN(C(C)(C)C)C(NC(C)(C)C)=S
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MassMS-NW-7357 N,N'-di-tert-butylthiourea C9H20N2S (Mass of molecular ion: 188)
Source Temperature: 150 °C Sample Temperature: 140 °C Direct, 75 eV
15.0 1.5 18.0 4.0 27.0 5.6 28.0 3.4 29.0 21.7 30.0 4.1 39.0 10.7 40.0 1.7 41.0 38.1 42.0 20.0 43.0 24.1 44.0 1.1 45.0 2.8 53.0 1.7 55.0 12.7 56.0 12.8 57.0 100.0 58.0 60.3 59.0 2.2 60.0 6.6 70.0 1.1 72.0 18.2 75.0 3.2 76.0 26.2 77.0 60.9 78.0 2.8 79.0 2.7 83.0 7.9 85.0 2.0 89.0 5.4 90.0 8.5 99.0 21.6 100.0 2.2 115.0 3.3 117.0 9.3 131.0 41.9 132.0 3.8 133.0 3.7 139.0 1.3 145.0 1.4 155.0 3.1 173.0 1.0 187.0 29.7 188.0 78.7 189.0 10.9 190.0 4.3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C9 H20 N2 S 0.035 g : 0.5 ml DMSO-d6 N,N'-di-tert-butylthiourea 
Assign. Shift(ppm)
A 6.97 B 1.398
Hz ppm Int.2783.94 6.966 60 558.84 1.399 1000
in DMSO-d6
KBr disc
nujol mull
