Merbarone
C11H9N3O3S
97534-21-9 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.3900 2.6674 0.0 0
M  V30 2 N 4.6200 4.0011 0.0 0
M  V30 3 O 4.6200 1.3338 0.0 0
M  V30 4 O 6.9300 0.0000 0.0 0
M  V30 5 O 6.9300 5.3349 0.0 0
M  V30 6 S 11.5500 2.6674 0.0 0
M  V30 7 C 6.9300 2.6674 0.0 0
M  V30 8 C 7.7000 1.3338 0.0 0
M  V30 9 C 7.7000 4.0011 0.0 0
M  V30 10 N 9.2400 1.3338 0.0 0
M  V30 11 N 9.2400 4.0011 0.0 0
M  V30 12 C 10.0100 2.6674 0.0 0
M  V30 13 C 3.0800 4.0011 0.0 0
M  V30 14 C 2.3100 2.6674 0.0 0
M  V30 15 C 2.3100 5.3349 0.0 0
M  V30 16 C 0.7700 2.6674 0.0 0
M  V30 17 C 0.7700 5.3349 0.0 0
M  V30 18 C 0.0000 4.0011 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 1 7
M  V30 4 1 2 13
M  V30 5 2 4 8
M  V30 6 2 5 9
M  V30 7 2 6 12
M  V30 8 1 7 8
M  V30 9 1 7 9
M  V30 10 1 8 10
M  V30 11 1 9 11
M  V30 12 1 10 12
M  V30 13 1 11 12
M  V30 14 2 13 14
M  V30 15 1 13 15
M  V30 16 1 14 16
M  V30 17 2 15 17
M  V30 18 2 16 18
M  V30 19 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
97534-21-9

> <cas.index.name>
5-Pyrimidinecarboxamide, hexahydro-4,6-dioxo-N-phenyl-2-thioxo-

> <molecular.formula>
C11H9N3O3S

> <molecular.weight>
263.27

> <density.predicted>
1.51±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
-2.16±0.20    Most Acidic Temp: 25 °C

$$$$
