
 SCHEMBL7087952

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4256    2.1320   -6.3085 C   0  0  0  0  0
    2.2961    2.1214   -4.7980 C   0  0  0  0  0
    2.6837    3.4683   -4.3608 N   0  0  0  0  0
    3.3673    4.0847   -5.4637 C   0  0  0  0  0
    4.1438    5.5434   -5.5674 S   0  0  0  0  0
    3.3024    3.2335   -6.5574 N   0  0  0  0  0
    2.4341    3.9051   -3.0222 C   0  0  0  0  0
    1.8477    2.8837   -1.8188 S   0  0  0  0  0
    2.6814    5.2636   -2.8332 N   0  0  0  0  0
    2.5282    6.0670   -1.7011 C   0  0  0  0  0
    2.7076    5.6603   -0.5556 O   0  0  0  0  0
    2.2528    7.4748   -1.9769 C   0  0  0  0  0
    2.2373    8.5105   -1.0630 C   0  0  0  0  0
    1.9178    9.7829   -1.6444 C   0  0  0  0  0
    1.8113   11.0660   -1.0569 C   0  0  0  0  0
    1.4866   12.1778   -1.8408 C   0  0  0  0  0
    1.2645   12.0347   -3.2034 C   0  0  0  0  0
    1.3589   10.7806   -3.8095 C   0  0  0  0  0
    1.6850    9.6642   -3.0150 C   0  0  0  0  0
    1.8452    8.0366   -3.5378 S   0  0  0  0  0
    2.8413    1.2076   -6.7167 H   0  0  0  0  0
    1.4687    2.3511   -6.7933 H   0  0  0  0  0
    2.9978    1.4068   -4.3520 H   0  0  0  0  0
    1.2778    1.8677   -4.4875 H   0  0  0  0  0
    3.6366    3.5225   -7.4704 H   0  0  0  0  0
    2.7805    5.7900   -3.6936 H   0  0  0  0  0
    2.4525    8.3615   -0.0101 H   0  0  0  0  0
    1.9838   11.1912    0.0090 H   0  0  0  0  0
    1.4090   13.1589   -1.3785 H   0  0  0  0  0
    1.0142   12.9046   -3.8068 H   0  0  0  0  0
    1.1835   10.6699   -4.8760 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 25  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 20  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 16 17  2  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 19  2  0  0  0
 18 31  1  0  0  0
 19 20  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL7087952

>  <PubChem CID>
9836813

>  <Formula>
C13H11N3OS3

>  <Molecular Weight>
321.431000

>  <IUPAC Name>
N-(2-sulfanylideneimidazolidine-1-carbothioyl)-1-benzothiophene-2-carboxamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(C(=S)N1)C(=S)NC(=O)C2=CC3=CC=CC=C3S2

>  <Isomeric SMILES>
C1CN(C(=S)N1)C(=S)NC(=O)C2=CC3=CC=CC=C3S2

>  <InChI Std. ID>
InChI=1S/C13H11N3OS3/c17-11(15-13(19)16-6-5-14-12(16)18)10-7-8-3-1-2-4-9(8)20-10/h1-4,7H,5-6H2,(H,14,18)(H,15,17,19)

>  <InChI Key>
CCHBHSUIVKYJHR-UHFFFAOYSA-N

