
 SMR000160170

 43 43  0  0  0  0  0  0  0  0999 V2000
    9.6544   -0.2507    0.4210 C   0  0  0  0  0
    9.2305    1.0596    1.0660 C   0  0  0  0  0
    7.7545    1.0259    1.4747 C   0  0  0  0  0
    7.2841    2.3365    2.1056 C   0  0  0  0  0
    7.4711    3.4781    1.2253 N   0  0  0  0  0
    6.6816    3.8810    0.1787 C   0  0  0  0  0
    5.2453    3.2000   -0.3121 S   0  0  0  0  0
    7.2005    4.9478   -0.5163 N   0  0  0  0  0
    8.4967    5.4139   -0.2725 N   0  0  0  0  0
    8.7331    6.7712   -0.3777 C   0  0  0  0  0
    7.8600    7.6083   -0.5724 O   0  0  0  0  0
   10.1963    7.1144   -0.2155 C   0  0  0  0  0
   10.3916    8.6221   -0.2912 C   0  0  0  0  0
   11.7709    9.0596   -0.1561 N   0  0  0  0  0
   12.2085   10.2958    0.2579 C   0  0  0  0  0
   13.5763   10.2475    0.1183 C   0  0  0  0  0
   13.8834    8.9674   -0.3801 C   0  0  0  0  0
   12.7708    8.2390   -0.5452 N   0  0  0  0  0
   15.2073    8.3997   -0.7330 C   0  0  0  0  0
   14.8177   11.6011    0.4841 Br  0  0  0  0  0
   11.3129   11.3817    0.7276 C   0  0  0  0  0
   10.7041   -0.1995    0.1152 H   0  0  0  0  0
    9.0523   -0.4611   -0.4682 H   0  0  0  0  0
    9.5425   -1.0857    1.1187 H   0  0  0  0  0
    9.4101    1.8726    0.3538 H   0  0  0  0  0
    9.8565    1.2527    1.9444 H   0  0  0  0  0
    7.5960    0.2144    2.1958 H   0  0  0  0  0
    7.1434    0.7924    0.5962 H   0  0  0  0  0
    7.8592    2.5416    3.0162 H   0  0  0  0  0
    6.2296    2.2661    2.3879 H   0  0  0  0  0
    8.1555    4.1678    1.5050 H   0  0  0  0  0
    6.6704    5.3716   -1.2767 H   0  0  0  0  0
    9.2468    4.7413   -0.4068 H   0  0  0  0  0
   10.7563    6.6021   -1.0079 H   0  0  0  0  0
   10.5436    6.7324    0.7531 H   0  0  0  0  0
    9.8145    9.1042    0.5049 H   0  0  0  0  0
   10.0422    9.0135   -1.2546 H   0  0  0  0  0
   15.1470    7.3214   -0.9134 H   0  0  0  0  0
   15.9286    8.5616    0.0740 H   0  0  0  0  0
   15.5920    8.8739   -1.6424 H   0  0  0  0  0
   10.3296   11.3385    0.2513 H   0  0  0  0  0
   11.7347   12.3658    0.4981 H   0  0  0  0  0
   11.1754   11.3137    1.8117 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  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 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 21  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
M  END

>  <Chemical Name>
SMR000160170

>  <PubChem CID>
3711958

>  <Formula>
C13H22BrN5OS

>  <Molecular Weight>
376.317000

>  <IUPAC Name>
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-butylthiourea

>  <XlogP>
2.100

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCNC(=S)NNC(=O)CCN1C(=C(C(=N1)C)Br)C

>  <Isomeric SMILES>
CCCCNC(=S)NNC(=O)CCN1C(=C(C(=N1)C)Br)C

>  <InChI Std. ID>
InChI=1S/C13H22BrN5OS/c1-4-5-7-15-13(21)17-16-11(20)6-8-19-10(3)12(14)9(2)18-19/h4-8H2,1-3H3,(H,16,20)(H2,15,17,21)

>  <InChI Key>
AJROVUWRGYOUKB-UHFFFAOYSA-N

