
 CHEMBL105512

 40 41  0  0  0  0  0  0  0  0999 V2000
    5.0979   -1.1639    1.5764 C   0  0  0  0  0
    5.8729   -0.2745    0.6140 C   0  0  0  0  0
    5.0110    0.8931    0.1093 C   0  0  0  0  0
    5.6356    1.7722   -0.9021 N   0  0  0  0  0
    5.7733    1.1119   -2.2126 C   0  0  0  0  0
    4.4476    0.7368   -2.8974 C   0  0  0  0  0
    3.5553    1.9437   -3.1560 C   0  0  0  0  0
    6.8760    2.4531   -0.4236 C   0  0  0  0  0
    6.5805    3.3761    0.8043 C   0  0  0  0  0
    5.6007    4.5246    0.4750 C   0  0  0  0  0
    5.8606    5.1023   -0.8779 C   0  0  0  0  0
    6.7595    4.5531   -1.7663 C   0  0  0  0  0
    7.6026    3.3600   -1.4773 C   0  0  0  0  0
    6.7342    5.4006   -3.2350 S   0  0  0  0  0
    5.5104    6.4314   -2.5929 C   0  0  0  0  0
    5.1532    6.1855   -1.3536 N   0  0  0  0  0
    4.9477    7.3937   -3.3410 N   0  0  0  0  0
    5.7359   -1.9782    1.9329 H   0  0  0  0  0
    4.2262   -1.6063    1.0854 H   0  0  0  0  0
    4.7543   -0.5955    2.4467 H   0  0  0  0  0
    6.2201   -0.8909   -0.2210 H   0  0  0  0  0
    6.7596    0.1010    1.1362 H   0  0  0  0  0
    4.6908    1.4959    0.9671 H   0  0  0  0  0
    4.0655    0.4982   -0.2775 H   0  0  0  0  0
    6.4132    0.2251   -2.1386 H   0  0  0  0  0
    6.2625    1.7771   -2.9287 H   0  0  0  0  0
    3.8982   -0.0184   -2.3259 H   0  0  0  0  0
    4.6828    0.2706   -3.8626 H   0  0  0  0  0
    3.2224    2.4061   -2.2208 H   0  0  0  0  0
    2.6641    1.6407   -3.7165 H   0  0  0  0  0
    4.0813    2.7012   -3.7459 H   0  0  0  0  0
    7.6084    1.6934   -0.1239 H   0  0  0  0  0
    7.5316    3.8156    1.1371 H   0  0  0  0  0
    6.2136    2.8091    1.6669 H   0  0  0  0  0
    5.6885    5.3079    1.2380 H   0  0  0  0  0
    4.5690    4.1520    0.5080 H   0  0  0  0  0
    7.8844    2.8109   -2.3800 H   0  0  0  0  0
    8.5507    3.7079   -1.0424 H   0  0  0  0  0
    4.0604    7.7318   -2.9871 H   0  0  0  0  0
    4.9645    7.2602   -4.3443 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL105512

>  <PubChem CID>
13670706

>  <Formula>
C13H23N3S

>  <Molecular Weight>
253.408000

>  <IUPAC Name>
6-N,6-N-dipropyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN(CCC)C1CCC2=C(C1)SC(=N2)N

>  <Isomeric SMILES>
CCCN(CCC)C1CCC2=C(C1)SC(=N2)N

>  <InChI Std. ID>
InChI=1S/C13H23N3S/c1-3-7-16(8-4-2)10-5-6-11-12(9-10)17-13(14)15-11/h10H,3-9H2,1-2H3,(H2,14,15)

>  <InChI Key>
ABRFKTAFRQVZBR-UHFFFAOYSA-N

