
 4-(Diphenylmethyl)-1-[4-(aminosulfonyl)-2-nitrophenyl]thiosemicarbazide

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.8995    0.9065   -4.2958 C   0  0  0  0  0
    3.0606    1.4688   -3.6959 C   0  0  0  0  0
    3.3809    1.1357   -2.3696 C   0  0  0  0  0
    2.4984    0.5507   -1.6143 C   0  0  0  0  0
    1.2235    0.2612   -2.1186 C   0  0  0  0  0
    0.9953    0.3123   -3.5153 C   0  0  0  0  0
    2.8417    0.1896   -0.2186 C   0  0  0  0  0
    1.6371    0.2636    0.6416 C   0  0  0  0  0
    0.8696   -0.9291    0.7531 C   0  0  0  0  0
   -0.3692   -0.8920    1.4139 C   0  0  0  0  0
   -0.6853    0.1350    2.1467 C   0  0  0  0  0
    0.2132    1.2010    2.2870 C   0  0  0  0  0
    1.3114    1.3120    1.3997 C   0  0  0  0  0
    3.3931   -1.1343   -0.1882 N   0  0  0  0  0
      -nan      -nan      -nan H   0  0  0  0  0
    2.8007   -1.9116   -0.0691 H   0  0  0  0  0
    4.7701   -1.3206   -0.3275 C   0  0  0  0  0
    5.7630   -0.2183    0.1700 S   0  0  0  0  0
    5.2609   -2.4907   -0.9109 N   0  0  0  0  0
    6.4634   -2.9764   -0.5396 N   0  0  0  0  0
    7.2379   -3.6958   -1.4522 C   0  0  0  0  0
    8.0647   -4.6475   -1.0159 C   0  0  0  0  0
    8.8393   -5.3717   -1.9645 C   0  0  0  0  0
    8.9495   -4.8868   -3.2780 C   0  0  0  0  0
    8.1455   -3.9543   -3.6970 C   0  0  0  0  0
    7.1614   -3.4393   -2.8428 C   0  0  0  0  0
   10.1844   -5.5457   -4.3647 S   0  0  0  0  0
   10.8232   -6.7698   -3.7146 O   0  0  0  0  0
    9.5512   -5.9761   -5.6848 O   0  0  0  0  0
   11.4241   -4.3297   -4.6513 N   0  0  0  0  0
   12.1349   -4.7090   -5.2768 H   0  0  0  0  0
    8.1682   -4.9281    0.3482 N   0  0  0  0  0
    7.9076   -6.0108    0.7515 O   0  0  0  0  0
    8.5509   -3.9999    1.1763 O   0  0  0  0  0
    1.7592    0.9574   -5.3169 H   0  0  0  0  0
    3.6618    2.1154   -4.2303 H   0  0  0  0  0
    4.3168    1.3553   -1.9943 H   0  0  0  0  0
    0.4554    0.0123   -1.4759 H   0  0  0  0  0
    0.1432   -0.1035   -3.9228 H   0  0  0  0  0
    3.5672    0.8815    0.1554 H   0  0  0  0  0
    1.2197   -1.8132    0.3522 H   0  0  0  0  0
   -1.0288   -1.6798    1.3179 H   0  0  0  0  0
   -1.5990    0.1647    2.6255 H   0  0  0  0  0
    0.0755    1.9012    3.0325 H   0  0  0  0  0
    1.8510    2.1897    1.3405 H   0  0  0  0  0
    4.7293   -2.9610   -1.5931 H   0  0  0  0  0
    6.7950   -2.8237    0.3747 H   0  0  0  0  0
    9.3157   -6.2450   -1.6900 H   0  0  0  0  0
    8.2325   -3.5932   -4.6599 H   0  0  0  0  0
    6.3853   -2.8765   -3.2248 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 45  1  0  0  0
 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 32  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
 27 30  1  0  0  0
 27 29  2  0  0  0
 27 28  2  0  0  0
 30 31  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
M  CHG  4  14   1  30  -1  32   1  34  -1
M  END

>  <Chemical Name>
4-(Diphenylmethyl)-1-[4-(aminosulfonyl)-2-nitrophenyl]thiosemicarbazide

>  <PubChem CID>
101029625

>  <Formula>
C20H19N5O4S2

>  <Molecular Weight>
457.523000

>  <IUPAC Name>
[4-[2-(benzhydrylazaniumyl)carbothioylhydrazinyl]-3-nitrophenyl]sulfonylazanide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)[NH2+]C(=S)NNC3=C(C=C(C=C3)S(=O)(=O)[NH-])[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)[NH2+]C(=S)NNC3=C(C=C(C=C3)S(=O)(=O)[NH-])[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C20H19N5O4S2/c21-31(28,29)16-11-12-17(18(13-16)25(26)27)23-24-20(30)22-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,23H,(H4,21,22,24,28,29,30)

>  <InChI Key>
SJNKRQGJVIUJJM-UHFFFAOYSA-N

