
 clobenpropit

 37 38  0  0  0  0  0  0  0  0999 V2000
   -5.7267   -2.5051    3.1122 C   0  0  0  0  0
   -5.8367   -3.8749    3.3633 C   0  0  0  0  0
   -6.4056   -4.7110    2.4050 C   0  0  0  0  0
   -6.8591   -4.1915    1.1946 C   0  0  0  0  0
   -6.7489   -2.8224    0.9438 C   0  0  0  0  0
   -6.1956   -1.9647    1.9063 C   0  0  0  0  0
   -6.0465   -0.4907    1.6108 C   0  0  0  0  0
   -4.7934   -0.2458    0.9156 N   0  0  0  0  0
   -4.6743    0.7901    0.1805 C   0  0  0  0  0
   -5.5564    1.7995   -0.0373 N   0  0  0  0  0
   -3.1667    1.0361   -0.6873 S   0  0  0  0  0
   -2.4704   -0.6444   -0.5966 C   0  0  0  0  0
   -1.1391   -0.7114   -1.3453 C   0  0  0  0  0
   -0.5898   -2.1397   -1.4232 C   0  0  0  0  0
   -0.1612   -2.6717   -0.1019 C   0  0  0  0  0
   -0.8203   -3.4169    0.8538 C   0  0  0  0  0
   -0.0022   -3.6774    1.9220 N   0  0  0  0  0
    1.1423   -3.1060    1.6298 C   0  0  0  0  0
    1.0973   -2.4856    0.4144 N   0  0  0  0  0
   -6.5416   -6.3986    2.7134 Cl  0  0  0  0  0
   -5.2593   -1.8624    3.8550 H   0  0  0  0  0
   -5.4675   -4.2821    4.3006 H   0  0  0  0  0
   -7.2892   -4.8446    0.4409 H   0  0  0  0  0
   -7.0846   -2.4248   -0.0115 H   0  0  0  0  0
   -6.0659    0.0728    2.5519 H   0  0  0  0  0
   -6.9190   -0.1666    1.0292 H   0  0  0  0  0
   -6.2051    1.9892    0.7136 H   0  0  0  0  0
   -5.1245    2.6333   -0.4193 H   0  0  0  0  0
   -3.1845   -1.3463   -1.0406 H   0  0  0  0  0
   -2.3237   -0.9083    0.4549 H   0  0  0  0  0
   -0.4029   -0.0531   -0.8663 H   0  0  0  0  0
   -1.2764   -0.3498   -2.3727 H   0  0  0  0  0
    0.2676   -2.1496   -2.1080 H   0  0  0  0  0
   -1.3423   -2.8057   -1.8630 H   0  0  0  0  0
   -1.8430   -3.7736    0.8320 H   0  0  0  0  0
    2.0283   -3.1079    2.2500 H   0  0  0  0  0
    1.8585   -1.9828   -0.0201 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8  9  2  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 19  1  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
 18 36  1  0  0  0
 19 37  1  0  0  0
M  END

>  <Chemical Name>
clobenpropit

>  <PubChem CID>
2790

>  <Formula>
C14H17ClN4S

>  <Molecular Weight>
308.828000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl

>  <InChI Std. ID>
InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)

>  <InChI Key>
UCAIEVHKDLMIFL-UHFFFAOYSA-N

