
 CHEMBL48528

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.0640    1.1803   -0.1629 C   0  0  0  0  0
   -0.4590    1.2561   -0.0866 C   0  0  0  0  0
   -1.1082    0.0392   -0.6007 N   0  0  0  0  0
   -0.6051   -1.1987    0.0177 C   0  0  0  0  0
    0.9174   -1.3105   -0.0454 C   0  0  0  0  0
    1.6323   -0.0738    0.5119 C   0  0  0  0  0
    1.6124    0.0142    2.0131 C   0  0  0  0  0
    1.0710   -0.7776    3.0078 C   0  0  0  0  0
    1.3480   -0.2757    4.2518 N   0  0  0  0  0
    2.0649    0.8012    4.0380 C   0  0  0  0  0
    2.2652    1.0106    2.7051 N   0  0  0  0  0
   -2.4290    0.0949   -1.1058 C   0  0  0  0  0
   -3.4122    1.4587   -1.0807 S   0  0  0  0  0
   -2.8451   -1.1084   -1.6406 N   0  0  0  0  0
   -4.1510   -1.3870   -2.2179 C   0  0  0  0  0
   -4.3062   -2.8656   -2.4623 C   0  0  0  0  0
   -4.9163   -3.6838   -1.5000 C   0  0  0  0  0
   -5.0267   -5.0560   -1.7171 C   0  0  0  0  0
   -4.5245   -5.6326   -2.8811 C   0  0  0  0  0
   -3.9057   -4.8288   -3.8383 C   0  0  0  0  0
   -3.7946   -3.4526   -3.6301 C   0  0  0  0  0
   -5.7865   -6.0497   -0.5331 Cl  0  0  0  0  0
    1.3546    1.1632   -1.2221 H   0  0  0  0  0
    1.4971    2.0941    0.2609 H   0  0  0  0  0
   -0.7732    2.1286   -0.6675 H   0  0  0  0  0
   -0.7938    1.4055    0.9471 H   0  0  0  0  0
   -0.9630   -1.1980    1.0536 H   0  0  0  0  0
   -1.0321   -2.0937   -0.4404 H   0  0  0  0  0
    1.2454   -2.2210    0.4709 H   0  0  0  0  0
    1.2069   -1.4298   -1.0979 H   0  0  0  0  0
    2.6913   -0.1538    0.2275 H   0  0  0  0  0
    0.4960   -1.6881    2.9020 H   0  0  0  0  0
    2.4660    1.4567    4.7992 H   0  0  0  0  0
    2.7988    1.7701    2.3055 H   0  0  0  0  0
   -2.0979   -1.6757   -2.0117 H   0  0  0  0  0
   -4.2419   -0.8328   -3.1598 H   0  0  0  0  0
   -4.9382   -1.0281   -1.5455 H   0  0  0  0  0
   -5.3023   -3.2481   -0.5811 H   0  0  0  0  0
   -4.6098   -6.7030   -3.0473 H   0  0  0  0  0
   -3.5082   -5.2754   -4.7467 H   0  0  0  0  0
   -3.3066   -2.8381   -4.3842 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 34  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  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 21  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL48528

>  <PubChem CID>
10806686

>  <Formula>
C16H19ClN4S

>  <Molecular Weight>
334.866000

>  <IUPAC Name>
N-[(3-chlorophenyl)methyl]-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCC1C2=CN=CN2)C(=S)NCC3=CC(=CC=C3)Cl

>  <Isomeric SMILES>
C1CN(CCC1C2=CN=CN2)C(=S)NCC3=CC(=CC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C16H19ClN4S/c17-14-3-1-2-12(8-14)9-19-16(22)21-6-4-13(5-7-21)15-10-18-11-20-15/h1-3,8,10-11,13H,4-7,9H2,(H,18,20)(H,19,22)

>  <InChI Key>
COIXEJNPGZRILZ-UHFFFAOYSA-N

