
 Thioperamide

 44 46  0  0  0  0  0  0  0  0999 V2000
    2.0753   -6.0380    0.2278 C   0  0  0  0  0
    2.8989   -5.2511    1.2423 C   0  0  0  0  0
    2.8250   -3.7466    0.9867 C   0  0  0  0  0
    1.3834   -3.2255    0.9015 C   0  0  0  0  0
    0.5676   -4.0345   -0.1160 C   0  0  0  0  0
    0.6354   -5.5396    0.1457 C   0  0  0  0  0
    0.7578   -3.2651    2.2316 N   0  0  0  0  0
   -0.1746   -2.3930    2.7619 C   0  0  0  0  0
   -0.8319   -1.1183    1.8835 S   0  0  0  0  0
   -0.4842   -2.6908    4.1203 N   0  0  0  0  0
   -1.4792   -1.8559    4.8186 C   0  0  0  0  0
   -2.0195   -2.4711    6.1052 C   0  0  0  0  0
   -0.9282   -2.9866    7.0403 C   0  0  0  0  0
    0.0270   -3.8937    6.2677 C   0  0  0  0  0
    0.5643   -3.2571    4.9904 C   0  0  0  0  0
   -0.2219   -1.8950    7.7924 C   0  0  0  0  0
    0.5719   -0.8290    7.4148 C   0  0  0  0  0
    1.0004   -0.1173    8.5035 N   0  0  0  0  0
    0.4754   -0.7220    9.5411 C   0  0  0  0  0
   -0.2743   -1.7978    9.1649 N   0  0  0  0  0
    2.5437   -5.9550   -0.7604 H   0  0  0  0  0
    2.0820   -7.1006    0.4951 H   0  0  0  0  0
    3.9442   -5.5776    1.1982 H   0  0  0  0  0
    2.5447   -5.4744    2.2557 H   0  0  0  0  0
    3.3725   -3.2169    1.7758 H   0  0  0  0  0
    3.3381   -3.5249    0.0419 H   0  0  0  0  0
    1.4284   -2.1824    0.5712 H   0  0  0  0  0
   -0.4810   -3.7165   -0.1147 H   0  0  0  0  0
    0.9578   -3.8343   -1.1221 H   0  0  0  0  0
    0.1114   -5.7781    1.0791 H   0  0  0  0  0
    0.1090   -6.0730   -0.6538 H   0  0  0  0  0
    0.7147   -4.1868    2.6382 H   0  0  0  0  0
   -2.3348   -1.6812    4.1570 H   0  0  0  0  0
   -1.0196   -0.8819    5.0183 H   0  0  0  0  0
   -2.6634   -1.7456    6.6173 H   0  0  0  0  0
   -2.6626   -3.3186    5.8306 H   0  0  0  0  0
   -1.4259   -3.6165    7.7920 H   0  0  0  0  0
    0.8643   -4.2094    6.9019 H   0  0  0  0  0
   -0.5160   -4.8075    5.9896 H   0  0  0  0  0
    1.2694   -2.4502    5.2132 H   0  0  0  0  0
    1.1483   -4.0212    4.4722 H   0  0  0  0  0
    0.8679   -0.5288    6.4174 H   0  0  0  0  0
    0.6011   -0.4298   10.5746 H   0  0  0  0  0
   -0.7748   -2.4120    9.7919 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
M  END

>  <Chemical Name>
Thioperamide

>  <PubChem CID>
3035905

>  <Formula>
C15H24N4S

>  <Molecular Weight>
292.445000

>  <IUPAC Name>
N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CCC(CC1)NC(=S)N2CCC(CC2)C3=CN=CN3

>  <Isomeric SMILES>
C1CCC(CC1)NC(=S)N2CCC(CC2)C3=CN=CN3

>  <InChI Std. ID>
InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)

>  <InChI Key>
QKDDJDBFONZGBW-UHFFFAOYSA-N

