
 MLS000392662

 30 30  0  0  0  0  0  0  0  0999 V2000
    5.1674    0.9853    4.1540 C   0  0  0  0  0
    5.3952    2.4287    3.7083 C   0  0  0  0  0
    6.5384    3.0610    4.4960 C   0  0  0  0  0
    5.6775    2.4955    2.2772 N   0  0  0  0  0
    4.7835    2.5638    1.2454 C   0  0  0  0  0
    3.1232    2.6797    1.3568 S   0  0  0  0  0
    5.3622    2.5587   -0.0033 N   0  0  0  0  0
    6.7166    2.4908   -0.1799 N   0  0  0  0  0
    7.2041    2.5205   -1.3876 C   0  0  0  0  0
    6.3670    2.6169   -2.6530 C   0  0  0  0  0
    8.6574    2.5164   -1.5734 C   0  0  0  0  0
    9.3905    2.8459   -2.7043 C   0  0  0  0  0
   10.7975    2.7044   -2.5127 C   0  0  0  0  0
   11.0792    2.2776   -1.2434 C   0  0  0  0  0
    9.7028    2.0558   -0.2857 S   0  0  0  0  0
   12.6362    1.9707   -0.5904 Cl  0  0  0  0  0
    4.3396    0.5256    3.6056 H   0  0  0  0  0
    6.0578    0.3721    3.9805 H   0  0  0  0  0
    4.9269    0.9429    5.2213 H   0  0  0  0  0
    4.4853    3.0032    3.9110 H   0  0  0  0  0
    7.4783    2.5192    4.3406 H   0  0  0  0  0
    6.3182    3.0634    5.5692 H   0  0  0  0  0
    6.6978    4.0975    4.1809 H   0  0  0  0  0
    6.6275    2.3354    1.9503 H   0  0  0  0  0
    4.7258    2.6643   -0.7850 H   0  0  0  0  0
    5.3806    2.1682   -2.5364 H   0  0  0  0  0
    6.8510    2.0825   -3.4764 H   0  0  0  0  0
    6.2571    3.6686   -2.9268 H   0  0  0  0  0
    8.9494    3.1803   -3.6370 H   0  0  0  0  0
   11.5502    2.9060   -3.2655 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  2  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
M  END

>  <Chemical Name>
MLS000392662

>  <PubChem CID>
9669479

>  <Formula>
C10H14ClN3S2

>  <Molecular Weight>
275.813000

>  <IUPAC Name>
1-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-propan-2-ylthiourea

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)NC(=S)NN=C(C)C1=CC=C(S1)Cl

>  <Isomeric SMILES>
CC(C)NC(=S)N/N=C(\C)/C1=CC=C(S1)Cl

>  <InChI Std. ID>
InChI=1S/C10H14ClN3S2/c1-6(2)12-10(15)14-13-7(3)8-4-5-9(11)16-8/h4-6H,1-3H3,(H2,12,14,15)/b13-7+

>  <InChI Key>
AAHNUVPXJPBMQI-NTUHNPAUSA-N

