
 1-[4-(1H-indazol-4-yl)butyl]-3-methylthiourea

 36 37  0  0  0  0  0  0  0  0999 V2000
    2.9383    1.0698   -1.0355 C   0  0  0  0  0
    3.9194    1.9166   -0.3863 N   0  0  0  0  0
    3.9474    3.2795   -0.4194 C   0  0  0  0  0
    2.8424    4.2665   -1.1869 S   0  0  0  0  0
    4.9571    3.8833    0.2613 N   0  0  0  0  0
    6.0455    3.3138    1.0389 C   0  0  0  0  0
    7.2941    3.0637    0.1939 C   0  0  0  0  0
    7.8922    4.3601   -0.3700 C   0  0  0  0  0
    9.1948    4.0884   -1.1248 C   0  0  0  0  0
    9.8402    5.3531   -1.6442 C   0  0  0  0  0
    9.6361    5.8588   -2.9494 C   0  0  0  0  0
    8.8552    5.4973   -4.0743 C   0  0  0  0  0
    9.0375    6.3054   -5.1202 N   0  0  0  0  0
    9.9367    7.1986   -4.6679 N   0  0  0  0  0
   10.3203    6.9969   -3.3683 C   0  0  0  0  0
   11.2040    7.7030   -2.5483 C   0  0  0  0  0
   11.3736    7.2286   -1.2467 C   0  0  0  0  0
   10.7092    6.0824   -0.8039 C   0  0  0  0  0
    2.9654    0.0877   -0.5581 H   0  0  0  0  0
    3.2050    0.9700   -2.0922 H   0  0  0  0  0
    1.9330    1.4879   -0.9443 H   0  0  0  0  0
    4.7592    1.4523   -0.0766 H   0  0  0  0  0
    4.9267    4.8962    0.1986 H   0  0  0  0  0
    5.7122    2.3809    1.5040 H   0  0  0  0  0
    6.2664    4.0205    1.8447 H   0  0  0  0  0
    7.0603    2.3776   -0.6298 H   0  0  0  0  0
    8.0422    2.5667    0.8241 H   0  0  0  0  0
    8.0775    5.0630    0.4516 H   0  0  0  0  0
    7.1734    4.8412   -1.0436 H   0  0  0  0  0
    9.0030    3.4087   -1.9645 H   0  0  0  0  0
    9.9081    3.5673   -0.4731 H   0  0  0  0  0
    8.1584    4.6747   -4.1672 H   0  0  0  0  0
   10.2487    7.9281   -5.2972 H   0  0  0  0  0
   11.7311    8.5843   -2.8975 H   0  0  0  0  0
   12.0416    7.7557   -0.5687 H   0  0  0  0  0
   10.8816    5.7425    0.2161 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  6 25  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  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 18  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 18 36  1  0  0  0
M  END

>  <Chemical Name>
1-[4-(1H-indazol-4-yl)butyl]-3-methylthiourea

>  <PubChem CID>
5311293

>  <Formula>
C13H18N4S

>  <Molecular Weight>
262.375000

>  <IUPAC Name>
1-[4-(1H-indazol-4-yl)butyl]-3-methylthiourea

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CNC(=S)NCCCCC1=C2C=NNC2=CC=C1

>  <Isomeric SMILES>
CNC(=S)NCCCCC1=C2C=NNC2=CC=C1

>  <InChI Std. ID>
InChI=1S/C13H18N4S/c1-14-13(18)15-8-3-2-5-10-6-4-7-12-11(10)9-16-17-12/h4,6-7,9H,2-3,5,8H2,1H3,(H,16,17)(H2,14,15,18)

>  <InChI Key>
TXQIYKPZFOKCHA-UHFFFAOYSA-N

