KEGG   COMPOUND: C10975
Entry
C10975                      Compound                               
Name
Triazolidinonethione;
4-Bromophenyl-1,2-tetramethylene-1,2,4-triazolidin-3-one-5-thione
Formula
C12H12BrN3OS
Exact mass
324.9884
Mol weight
326.2122
Structure
Other DBs
PubChem: 13158
ChEBI: 9677
NIKKAJI: J571.153C
LinkDB
KCF data

ATOM        18
            1   C1x C    22.9559  -18.8233
            2   C1x C    22.9559  -20.2232
            3   C1x C    24.1712  -20.9232
            4   C1x C    24.1712  -18.1234
            5   N4y N    25.3793  -18.8233
            6   N4y N    25.3734  -20.2266
            7   C8y C    26.7063  -20.6660
            8   N4y N    27.5357  -19.5340
            9   C8y C    26.7158  -18.3952
            10  C8y C    28.9356  -19.5397
            11  C8x C    29.6241  -20.7557
            12  C8x C    31.0240  -20.7615
            13  C8y C    31.7290  -19.5521
            14  C8x C    31.0342  -18.3368
            15  C8x C    29.6342  -18.3311
            16  X   Br   33.1290  -19.5579
            17  S0  S    27.1539  -17.0657
            18  O5x O    27.1334  -21.9992
BOND        20
            1     8   9 1
            2     9   5 1
            3     4   1 1
            4     8  10 1
            5     1   2 1
            6     2   3 1
            7     3   6 1
            8     5   4 1
            9    10  11 2
            10   11  12 1
            11   12  13 2
            12   13  14 1
            13   14  15 2
            14   15  10 1
            15    5   6 1
            16   13  16 1
            17    6   7 1
            18    9  17 2
            19    7   8 1
            20    7  18 2

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