
 MLS000545777

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.2695   -0.8917    1.3969 C   0  0  0  0  0
    3.2490   -0.0966    2.1391 N   0  0  0  0  0
    4.1109   -0.8586    3.0420 C   0  0  0  0  0
    3.7539    1.0632    1.5363 C   0  0  0  0  0
    4.9698    1.6493    1.9294 C   0  0  0  0  0
    5.4786    2.8067    1.3188 C   0  0  0  0  0
    4.7853    3.4235    0.2790 C   0  0  0  0  0
    3.5491    2.8989   -0.0913 C   0  0  0  0  0
    3.0482    1.7441    0.5290 C   0  0  0  0  0
    5.2891    4.6180   -0.4075 C   0  0  0  0  0
    6.5073    4.7458   -0.9391 C   0  0  0  0  0
    7.0005    5.9506   -1.6803 C   0  0  0  0  0
    6.3758    6.9772   -1.8752 O   0  0  0  0  0
    8.2864    5.6229   -2.0653 N   0  0  0  0  0
    8.6207    4.3565   -1.6186 C   0  0  0  0  0
   10.0392    3.5109   -1.7722 S   0  0  0  0  0
    7.5243    3.8365   -0.9494 N   0  0  0  0  0
    9.0967    6.5224   -2.8699 C   0  0  0  0  0
    8.8887    6.2980   -4.3516 C   0  0  0  0  0
    7.8115    6.9021   -5.0174 C   0  0  0  0  0
    7.6006    6.6750   -6.3788 C   0  0  0  0  0
    8.4572    5.8361   -7.0880 C   0  0  0  0  0
    9.5281    5.2266   -6.4381 C   0  0  0  0  0
    9.7442    5.4574   -5.0784 C   0  0  0  0  0
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    1.9834   -1.7900    1.9555 H   0  0  0  0  0
    2.6773   -1.2182    0.4336 H   0  0  0  0  0
    3.5816   -1.7242    3.4564 H   0  0  0  0  0
    4.4168   -0.2542    3.9028 H   0  0  0  0  0
    4.9981   -1.2324    2.5187 H   0  0  0  0  0
    5.5652    1.2181    2.7283 H   0  0  0  0  0
    6.4202    3.2147    1.6791 H   0  0  0  0  0
    2.9584    3.3716   -0.8730 H   0  0  0  0  0
    2.0745    1.3970    0.1974 H   0  0  0  0  0
    4.5757    5.4327   -0.5163 H   0  0  0  0  0
    7.4862    2.9074   -0.5527 H   0  0  0  0  0
   10.1548    6.3958   -2.6157 H   0  0  0  0  0
    8.8344    7.5585   -2.6225 H   0  0  0  0  0
    7.1256    7.5527   -4.4766 H   0  0  0  0  0
    6.7633    7.1497   -6.8841 H   0  0  0  0  0
    8.2896    5.6552   -8.1464 H   0  0  0  0  0
   10.1945    4.5673   -6.9884 H   0  0  0  0  0
   10.5864    4.9700   -4.5921 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
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  6  7  2  0  0  0
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  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
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 11 17  1  0  0  0
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 14 18  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
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 24 43  1  0  0  0
M  END

>  <Chemical Name>
MLS000545777

>  <PubChem CID>
1803281

>  <Formula>
C19H19N3OS

>  <Molecular Weight>
337.441000

>  <IUPAC Name>
(5Z)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)C1=CC=C(C=C1)C=C2C(=O)N(C(=S)N2)CC3=CC=CC=C3

>  <Isomeric SMILES>
CN(C)C1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)N2)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H19N3OS/c1-21(2)16-10-8-14(9-11-16)12-17-18(23)22(19(24)20-17)13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,20,24)/b17-12-

>  <InChI Key>
ANCIYSVAHZBPLI-ATVHPVEESA-N

