
 Iodophenpropit

 40 41  0  0  0  0  0  0  0  0999 V2000
   -3.0278    3.1165    1.5909 C   0  0  0  0  0
   -2.8627    4.3916    2.1354 C   0  0  0  0  0
   -1.9605    5.2802    1.5564 C   0  0  0  0  0
   -1.2164    4.9005    0.4401 C   0  0  0  0  0
   -1.3784    3.6219   -0.1002 C   0  0  0  0  0
   -2.2832    2.7174    0.4721 C   0  0  0  0  0
   -2.4700    1.3376   -0.1173 C   0  0  0  0  0
   -3.4859    1.3019   -1.2649 C   0  0  0  0  0
   -4.8307    1.5071   -0.7302 N   0  0  0  0  0
   -5.8199    1.4991   -1.5393 C   0  0  0  0  0
   -5.8201    1.3344   -2.8873 N   0  0  0  0  0
   -7.4356    1.7591   -0.9054 S   0  0  0  0  0
   -7.0611    2.0862    0.8467 C   0  0  0  0  0
   -8.3432    2.4776    1.5814 C   0  0  0  0  0
   -8.1097    2.7633    3.0678 C   0  0  0  0  0
   -7.2237    3.9271    3.3549 C   0  0  0  0  0
   -6.3272    4.1471    4.3806 C   0  0  0  0  0
   -5.7267    5.3733    4.2575 N   0  0  0  0  0
   -6.2481    5.9064    3.1782 C   0  0  0  0  0
   -7.1710    5.0789    2.6065 N   0  0  0  0  0
   -1.7285    7.1845    2.3558 I   0  0  0  0  0
   -3.7470    2.4363    2.0415 H   0  0  0  0  0
   -3.4458    4.6739    3.0089 H   0  0  0  0  0
   -0.5081    5.5852   -0.0180 H   0  0  0  0  0
   -0.7916    3.3354   -0.9695 H   0  0  0  0  0
   -2.7677    0.6377    0.6739 H   0  0  0  0  0
   -1.4995    0.9818   -0.4852 H   0  0  0  0  0
   -3.4268    0.3198   -1.7489 H   0  0  0  0  0
   -3.2397    2.0717   -2.0061 H   0  0  0  0  0
   -4.9703    1.5922   -3.3662 H   0  0  0  0  0
   -6.6646    1.6676   -3.3380 H   0  0  0  0  0
   -6.3300    2.8974    0.9034 H   0  0  0  0  0
   -6.6271    1.1885    1.2983 H   0  0  0  0  0
   -9.0701    1.6572    1.5086 H   0  0  0  0  0
   -8.8067    3.3510    1.1042 H   0  0  0  0  0
   -7.6924    1.8667    3.5432 H   0  0  0  0  0
   -9.0796    2.9465    3.5461 H   0  0  0  0  0
   -6.0818    3.4853    5.2028 H   0  0  0  0  0
   -5.9984    6.8737    2.7647 H   0  0  0  0  0
   -7.6973    5.2797    1.7678 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
M  END

>  <Chemical Name>
Iodophenpropit

>  <PubChem CID>
3035746

>  <Formula>
C15H19IN4S

>  <Molecular Weight>
414.309000

>  <IUPAC Name>
3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=CC=C1CCN=C(N)SCCCC2=CN=CN2)I

>  <Isomeric SMILES>
C1=CC(=CC=C1CCN=C(N)SCCCC2=CN=CN2)I

>  <InChI Std. ID>
InChI=1S/C15H19IN4S/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14/h3-6,10-11H,1-2,7-9H2,(H2,17,19)(H,18,20)

>  <InChI Key>
UBHYDQAARZKHEZ-UHFFFAOYSA-N

