
 CHEMBL306077

 36 36  0  0  0  0  0  0  0  0999 V2000
    1.6276    3.5284    1.3872 C   0  0  0  0  0
    2.1442    2.3022    0.6405 C   0  0  0  0  0
    1.0102    1.3159    0.3722 C   0  0  0  0  0
    2.7680    2.6925   -0.6219 N   0  0  0  0  0
    4.0437    3.0800   -0.8908 C   0  0  0  0  0
    4.4349    3.3600   -2.4892 S   0  0  0  0  0
    4.8873    3.1739    0.1758 N   0  0  0  0  0
    6.3108    3.4806    0.1420 C   0  0  0  0  0
    6.5830    4.9833    0.0944 C   0  0  0  0  0
    8.0863    5.2619    0.0647 C   0  0  0  0  0
    8.3795    6.7604   -0.0309 C   0  0  0  0  0
    9.8410    7.0339   -0.0878 C   0  0  0  0  0
   10.6395    7.5768   -1.0717 C   0  0  0  0  0
   11.9483    7.6309   -0.6670 N   0  0  0  0  0
   11.9571    7.1324    0.5461 C   0  0  0  0  0
   10.7046    6.7665    0.9468 N   0  0  0  0  0
    2.4406    4.2257    1.6136 H   0  0  0  0  0
    1.1586    3.2390    2.3333 H   0  0  0  0  0
    0.8861    4.0713    0.7908 H   0  0  0  0  0
    2.8961    1.7976    1.2573 H   0  0  0  0  0
    0.2278    1.7667   -0.2481 H   0  0  0  0  0
    0.5541    0.9787    1.3083 H   0  0  0  0  0
    1.3843    0.4340   -0.1597 H   0  0  0  0  0
    2.1760    2.6901   -1.4462 H   0  0  0  0  0
    4.4710    3.1309    1.0924 H   0  0  0  0  0
    6.7710    2.9723   -0.7116 H   0  0  0  0  0
    6.7422    3.0513    1.0534 H   0  0  0  0  0
    6.1303    5.4673    0.9687 H   0  0  0  0  0
    6.1100    5.4289   -0.7877 H   0  0  0  0  0
    8.5404    4.7425   -0.7889 H   0  0  0  0  0
    8.5487    4.8461    0.9688 H   0  0  0  0  0
    7.9456    7.2844    0.8294 H   0  0  0  0  0
    7.8991    7.1715   -0.9278 H   0  0  0  0  0
   10.3418    7.9311   -2.0506 H   0  0  0  0  0
   12.8281    7.0129    1.1765 H   0  0  0  0  0
   10.4659    6.3594    1.8390 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL306077

>  <PubChem CID>
10060213

>  <Formula>
C11H20N4S

>  <Molecular Weight>
240.369000

>  <IUPAC Name>
1-[4-(1H-imidazol-5-yl)butyl]-3-propan-2-ylthiourea

>  <XlogP>
1.200

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)NC(=S)NCCCCC1=CN=CN1

>  <Isomeric SMILES>
CC(C)NC(=S)NCCCCC1=CN=CN1

>  <InChI Std. ID>
InChI=1S/C11H20N4S/c1-9(2)15-11(16)13-6-4-3-5-10-7-12-8-14-10/h7-9H,3-6H2,1-2H3,(H,12,14)(H2,13,15,16)

>  <InChI Key>
BAFIAMAZLRISIH-UHFFFAOYSA-N

