
 MLS000679816

 46 47  0  0  0  0  0  0  0  0999 V2000
    1.9598    4.2295   -0.0704 C   0  0  0  0  0
    2.8998    3.9545    1.1133 C   0  0  0  0  0
    2.3790    4.6617    2.3746 C   0  0  0  0  0
    2.9274    2.4391    1.3770 C   0  0  0  0  0
    4.3259    4.4474    0.7888 C   0  0  0  0  0
    5.2979    3.6973    0.7499 O   0  0  0  0  0
    4.4219    5.8113    0.5456 N   0  0  0  0  0
    5.5450    6.5644    0.3034 C   0  0  0  0  0
    5.3484    8.2170    0.0916 S   0  0  0  0  0
    6.7445    5.9051    0.2505 N   0  0  0  0  0
    7.9480    6.6073    0.1405 N   0  0  0  0  0
    9.1460    5.9250    0.1774 C   0  0  0  0  0
    9.2375    4.7085    0.3071 O   0  0  0  0  0
   10.3637    6.7686    0.0133 C   0  0  0  0  0
   11.5098    6.2063   -0.5430 C   0  0  0  0  0
   12.6618    6.9871   -0.7361 C   0  0  0  0  0
   12.7191    8.3528   -0.3845 C   0  0  0  0  0
   11.5502    8.8773    0.2055 C   0  0  0  0  0
   10.3960    8.1056    0.4097 C   0  0  0  0  0
   13.9376    9.1962   -0.6255 C   0  0  0  0  0
   15.0617    8.7129   -1.3278 C   0  0  0  0  0
   16.1952    9.5039   -1.5662 C   0  0  0  0  0
   16.2414   10.8150   -1.1141 C   0  0  0  0  0
   15.1571   11.3302   -0.4193 C   0  0  0  0  0
   14.0303   10.5317   -0.1774 C   0  0  0  0  0
    2.3091    3.7187   -0.9750 H   0  0  0  0  0
    1.8926    5.2966   -0.3066 H   0  0  0  0  0
    0.9437    3.8789    0.1436 H   0  0  0  0  0
    2.2562    5.7392    2.2210 H   0  0  0  0  0
    3.0729    4.5299    3.2128 H   0  0  0  0  0
    1.4041    4.2634    2.6780 H   0  0  0  0  0
    3.3050    1.8909    0.5061 H   0  0  0  0  0
    1.9258    2.0564    1.6035 H   0  0  0  0  0
    3.5779    2.1954    2.2250 H   0  0  0  0  0
    3.5766    6.3628    0.5809 H   0  0  0  0  0
    6.8066    4.8950    0.4305 H   0  0  0  0  0
    7.8776    7.5825   -0.1363 H   0  0  0  0  0
   11.5153    5.1589   -0.8393 H   0  0  0  0  0
   13.5159    6.4800   -1.1753 H   0  0  0  0  0
   11.4966    9.9129    0.5279 H   0  0  0  0  0
    9.5449    8.5716    0.8995 H   0  0  0  0  0
   15.0913    7.7016   -1.7216 H   0  0  0  0  0
   17.0390    9.0878   -2.1110 H   0  0  0  0  0
   17.1162   11.4310   -1.3022 H   0  0  0  0  0
   15.1792   12.3562   -0.0604 H   0  0  0  0  0
   13.2249   11.0007    0.3788 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
MLS000679816

>  <PubChem CID>
2236648

>  <Formula>
C19H21N3O2S

>  <Molecular Weight>
355.456000

>  <IUPAC Name>
2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]carbamothioyl]propanamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)C(=O)NC(=S)NNC(=O)C1=CC=C(C=C1)C2=CC=CC=C2

>  <Isomeric SMILES>
CC(C)(C)C(=O)NC(=S)NNC(=O)C1=CC=C(C=C1)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C19H21N3O2S/c1-19(2,3)17(24)20-18(25)22-21-16(23)15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,21,23)(H2,20,22,24,25)

>  <InChI Key>
BQQVOJSHHJPMKP-UHFFFAOYSA-N

