4,6-Diamino-2-mercaptopyrimidine(1004-39-3) IR1
Product Name4,6-Diamino-2-mercaptopyrimidine
CAS1004-39-3
Molecular FormulaC4H6N4S
Molecular Weight142.18
InChIInChI=1S/C4H6N4S/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)
InChIKey QCAWOHUJKPKOMD-UHFFFAOYSA-N
SmilesC1(=S)NC(N)=CC(N)=N1
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MassMS-NW-7180 4,6-diamino-2-pyrimidinethiol C4H6N4S (Mass of molecular ion: 142)
Source Temperature: 190 °C Sample Temperature: 190 °C Direct, 75 eV
15.0 1.4 17.0 1.2 18.0 8.4 27.0 1.2 28.0 12.6 30.0 1.3 32.0 1.3 36.0 1.8 38.0 1.6 39.0 2.6 40.0 8.9 41.0 10.7 42.0 7.2 43.0 20.4 44.0 1.1 45.0 3.3 53.0 2.0 55.0 14.1 56.0 1.2 58.0 1.0 59.0 1.9 60.0 5.5 65.0 1.2 66.0 5.9 67.0 36.0 68.0 5.8 71.0 1.2 72.0 1.4 82.0 4.9 83.0 5.7 84.0 46.1 85.0 2.1 92.0 1.0 114.0 2.0 142.0 100.0 143.0 6.7 144.0 4.8
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C4 H6 N4 S 0.035 g : 0.5 ml DMSO-d6 4,6-diamino-2-pyrimidinethiol 
Assign. Shift(ppm)
A 6.78 B 5.068 C 1.74
Hz ppm Int.2712.04 6.787 979 2026.49 5.071 1000 696.17 1.742 242
in DMSO-d6
KBr disc
nujol mull
