4-AMINO-2-MERCAPTOPYRIMIDINE(333-49-3) IR1

Product Name4-AMINO-2-MERCAPTOPYRIMIDINE

CAS 333-49-3

Molecular FormulaC4H5N3S

Molecular Weight127.17

InChIInChI=1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)

InChIKey DCPSTSVLRXOYGS-UHFFFAOYSA-N

SmilesC1(=S)NC(N)=CC=N1

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4-AMINO-2-MERCAPTOPYRIMIDINE(333-49-3) IR1
Mass

MS-NW-6836          
4-amino-2-pyrimidinethiol
C4H5N3S             (Mass of molecular ion:    127)

   Source Temperature: 220 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      15.0       1.3
      17.0       1.0
      18.0       4.6
      26.0       1.7
      27.0       2.3
      28.0      11.3
      32.0       2.4
      33.0       1.6
      38.0       2.5
      39.0       4.0
      40.0      16.6
      41.0      20.9
      42.0      17.9
      43.0       7.6
      44.0       1.7
      45.0       2.9
      51.0       1.9
      52.0       8.1
      53.0       3.8
      55.0       3.5
      57.0       3.2
      58.0       3.6
      59.0       5.1
      60.0       5.3
      66.0       5.5
      67.0      18.1
      68.0       5.2
      69.0      86.2
      70.0       3.7
      72.0       4.6
      83.0       4.1
      84.0       3.5
      85.0       2.3
      94.0       3.6
      99.0       8.4
     100.0       1.3
     111.0       5.5
     126.0       1.3
     127.0     100.0
     128.0       6.7
     129.0       4.9

400 MHz in DMSO-d6

4-AMINO-2-MERCAPTOPYRIMIDINE(333-49-3) IR1

¹H NMR	399.65 MHz
C₄ H₅ N₃ S	0.028 g : 0.5 ml DMSO-d₆
4-amino-2-pyrimidinethiol

    Assign.     Shift(ppm)

      A            12.0
      B     *1      7.82
      C     *1      7.60
      D             7.467
      E             5.964

     Hz     ppm     Int.

   4819.11  12.059    122
   3127.20   7.825    144
   3035.98   7.597    229
   2988.18   7.477    683
   2981.03   7.460    710
   2387.21   5.974    983
   2380.07   5.956   1000

in DMSO-d6