
 MLS000776250

 39 40  0  0  0  0  0  0  0  0999 V2000
    5.2098    4.3478   -4.2776 C   0  0  0  0  0
    4.1136    3.7393   -3.4892 N   0  0  0  0  0
    2.7878    4.2298   -3.9314 C   0  0  0  0  0
    4.1783    2.0319   -3.3475 S   0  0  0  0  0
    3.0030    1.6005   -2.6168 O   0  0  0  0  0
    4.4776    1.4862   -4.6543 O   0  0  0  0  0
    5.5841    1.7599   -2.2955 C   0  0  0  0  0
    6.8532    1.6269   -2.8625 C   0  0  0  0  0
    7.9436    1.3745   -2.0365 C   0  0  0  0  0
    7.7612    1.2319   -0.6573 C   0  0  0  0  0
    6.4882    1.3302   -0.0868 C   0  0  0  0  0
    5.3928    1.5838   -0.9179 C   0  0  0  0  0
    6.2354    1.0716    1.2734 N   0  0  0  0  0
    7.0643    1.1171    2.3694 C   0  0  0  0  0
    8.4801    1.9802    2.5772 S   0  0  0  0  0
    6.6200    0.3540    3.4317 N   0  0  0  0  0
    5.5790   -0.5296    3.3019 N   0  0  0  0  0
    5.5168   -1.4141    4.2506 C   0  0  0  0  0
    4.5221   -2.4462    4.2656 C   0  0  0  0  0
    3.4426   -2.7259    3.4516 C   0  0  0  0  0
    2.8461   -3.9056    3.9615 C   0  0  0  0  0
    3.5979   -4.2744    5.0515 C   0  0  0  0  0
    4.6116   -3.3933    5.2485 O   0  0  0  0  0
    6.1638    4.2397   -3.7575 H   0  0  0  0  0
    5.0386    5.4223   -4.4028 H   0  0  0  0  0
    5.2772    3.9037   -5.2754 H   0  0  0  0  0
    2.7883    5.3235   -3.9849 H   0  0  0  0  0
    2.0177    3.9504   -3.2065 H   0  0  0  0  0
    2.5307    3.8334   -4.9180 H   0  0  0  0  0
    6.9967    1.7070   -3.9372 H   0  0  0  0  0
    8.9373    1.2579   -2.4624 H   0  0  0  0  0
    8.6293    0.9706   -0.0607 H   0  0  0  0  0
    4.3914    1.6539   -0.4988 H   0  0  0  0  0
    5.2945    0.7839    1.5266 H   0  0  0  0  0
    7.2292    0.3150    4.2449 H   0  0  0  0  0
    6.2468   -1.4289    5.0801 H   0  0  0  0  0
    3.1319   -2.1478    2.5920 H   0  0  0  0  0
    1.9794   -4.4267    3.5794 H   0  0  0  0  0
    3.5469   -5.0942    5.7551 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 33  1  0  0  0
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 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
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 22 39  1  0  0  0
M  END

>  <Chemical Name>
MLS000776250

>  <PubChem CID>
9681599

>  <Formula>
C14H16N4O3S2

>  <Molecular Weight>
352.427000

>  <IUPAC Name>
1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-furan-2-ylmethylideneamino]thiourea

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)S(=O)(=O)C1=CC=CC(=C1)NC(=S)NN=CC2=CC=CO2

>  <Isomeric SMILES>
CN(C)S(=O)(=O)C1=CC=CC(=C1)NC(=S)N/N=C/C2=CC=CO2

>  <InChI Std. ID>
InChI=1S/C14H16N4O3S2/c1-18(2)23(19,20)13-7-3-5-11(9-13)16-14(22)17-15-10-12-6-4-8-21-12/h3-10H,1-2H3,(H2,16,17,22)/b15-10+

>  <InChI Key>
AGGKTSDUSOKKDG-XNTDXEJSSA-N

