
 SCHEMBL7089343

 32 33  0  0  0  0  0  0  0  0999 V2000
    4.3041    6.8349    2.9475 C   0  0  0  0  0
    4.5101    5.4356    2.7889 O   0  0  0  0  0
    4.1932    4.9126    1.5651 C   0  0  0  0  0
    3.3582    5.5075    0.6178 C   0  0  0  0  0
    3.1243    4.8764   -0.6071 C   0  0  0  0  0
    3.7171    3.6452   -0.8853 C   0  0  0  0  0
    4.5293    3.0296    0.0721 C   0  0  0  0  0
    4.7689    3.6684    1.2949 C   0  0  0  0  0
    5.1623    1.7232   -0.2551 C   0  0  0  0  0
    5.4125    1.4603   -1.4251 O   0  0  0  0  0
    5.2739    0.8380    0.8151 N   0  0  0  0  0
    6.1508   -0.2304    1.0095 C   0  0  0  0  0
    7.4461   -0.5675   -0.0126 S   0  0  0  0  0
    5.8503   -1.0054    2.1737 N   0  0  0  0  0
    6.6688   -2.1707    2.5314 C   0  0  0  0  0
    5.8873   -2.9052    3.6020 C   0  0  0  0  0
    4.9925   -1.9088    4.1020 N   0  0  0  0  0
    4.8600   -0.8581    3.2048 C   0  0  0  0  0
    3.6980    0.3042    3.4198 S   0  0  0  0  0
    4.7350    7.1281    3.9098 H   0  0  0  0  0
    3.2367    7.0761    2.9740 H   0  0  0  0  0
    4.8186    7.4028    2.1645 H   0  0  0  0  0
    2.8729    6.4603    0.8038 H   0  0  0  0  0
    2.4819    5.3471   -1.3476 H   0  0  0  0  0
    3.5431    3.1651   -1.8464 H   0  0  0  0  0
    5.4324    3.2313    2.0364 H   0  0  0  0  0
    4.7101    1.0672    1.6245 H   0  0  0  0  0
    7.6200   -1.7979    2.9299 H   0  0  0  0  0
    6.8697   -2.8176    1.6727 H   0  0  0  0  0
    5.2845   -3.7132    3.1752 H   0  0  0  0  0
    6.5141   -3.2992    4.4054 H   0  0  0  0  0
    4.3037   -2.0592    4.8315 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 26  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 18 19  2  0  0  0
M  END

>  <Chemical Name>
SCHEMBL7089343

>  <PubChem CID>
9835804

>  <Formula>
C12H13N3O2S2

>  <Molecular Weight>
295.375000

>  <IUPAC Name>
3-methoxy-N-(2-sulfanylideneimidazolidine-1-carbothioyl)benzamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC(=C1)C(=O)NC(=S)N2CCNC2=S

>  <Isomeric SMILES>
COC1=CC=CC(=C1)C(=O)NC(=S)N2CCNC2=S

>  <InChI Std. ID>
InChI=1S/C12H13N3O2S2/c1-17-9-4-2-3-8(7-9)10(16)14-12(19)15-6-5-13-11(15)18/h2-4,7H,5-6H2,1H3,(H,13,18)(H,14,16,19)

>  <InChI Key>
CBLZJIANVFBWBJ-UHFFFAOYSA-N

