Thiobarbituric acid
C4H4N2O2S
504-17-6 Copyright (C) 2023 ACS
  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <cas.rn>
504-17-6

> <cas.index.name>
4,6(1H,5H)-Pyrimidinedione, dihydro-2-thioxo-

> <molecular.formula>
C4H4N2O2S

> <molecular.weight>
144.15

> <melting.point.experimental>
245 °C

> <density.experimental>
1.661 g/cm³

> <pka.predicted>
3.96±0.20    Most Acidic Temp: 25 °C

$$$$
