
 4-phenyl-3-buten-2-one thiosemicarbazone

 28 28  0  0  0  0  0  0  0  0999 V2000
    6.1814    2.4132    0.5384 C   0  0  0  0  0
    5.0378    1.5311    0.0800 C   0  0  0  0  0
    5.1958    0.3374   -0.4270 N   0  0  0  0  0
    6.4648   -0.1326   -0.6126 N   0  0  0  0  0
    6.6898   -1.4005   -1.0718 C   0  0  0  0  0
    8.2160   -1.9726   -1.3775 S   0  0  0  0  0
    5.5868   -2.1620   -1.2531 N   0  0  0  0  0
    3.6290    2.0230    0.1737 C   0  0  0  0  0
    3.2604    3.2751    0.4813 C   0  0  0  0  0
    1.8594    3.7230    0.5193 C   0  0  0  0  0
    1.4702    4.6542    1.4914 C   0  0  0  0  0
    0.1617    5.1430    1.5256 C   0  0  0  0  0
   -0.7687    4.7141    0.5818 C   0  0  0  0  0
   -0.3912    3.7979   -0.3974 C   0  0  0  0  0
    0.9172    3.3084   -0.4318 C   0  0  0  0  0
    5.8543    3.2026    1.2160 H   0  0  0  0  0
    6.6589    2.8643   -0.3358 H   0  0  0  0  0
    6.9174    1.8212    1.0900 H   0  0  0  0  0
    7.2719    0.4674   -0.4857 H   0  0  0  0  0
    4.6922   -1.7285   -1.0602 H   0  0  0  0  0
    5.6442   -3.1094   -1.5950 H   0  0  0  0  0
    2.8867    1.2638   -0.0612 H   0  0  0  0  0
    3.9846    4.0478    0.7167 H   0  0  0  0  0
    2.1810    5.0060    2.2357 H   0  0  0  0  0
   -0.1296    5.8624    2.2869 H   0  0  0  0  0
   -1.7852    5.0981    0.6048 H   0  0  0  0  0
   -1.1124    3.4697   -1.1415 H   0  0  0  0  0
    1.1922    2.6128   -1.2214 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8  9  2  0  0  0
  8 22  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 13  2  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
 14 27  1  0  0  0
 15 28  1  0  0  0
M  END

>  <Chemical Name>
4-phenyl-3-buten-2-one thiosemicarbazone

>  <PubChem CID>
5405847

>  <Formula>
C11H13N3S

>  <Molecular Weight>
219.306000

>  <IUPAC Name>
[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(=NNC(=S)N)C=CC1=CC=CC=C1

>  <Isomeric SMILES>
C/C(=N\NC(=S)N)/C=C/C1=CC=CC=C1

>  <InChI Std. ID>
InChI=1S/C11H13N3S/c1-9(13-14-11(12)15)7-8-10-5-3-2-4-6-10/h2-8H,1H3,(H3,12,14,15)/b8-7+,13-9+

>  <InChI Key>
AIVYBZNYDAYFOK-NJHPPEEMSA-N

