
 3-(4-methylphenyl)-6-phenyl-3,4-dihydro-1,3,5-triazine-2(1H)-thione

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2196    0.1730    1.7500 C   0  0  0  0  0
    2.6659    0.2341    1.3596 C   0  0  0  0  0
    3.4849    1.2508    1.8551 C   0  0  0  0  0
    4.8358    1.3191    1.4921 C   0  0  0  0  0
    5.4090    0.3685    0.6379 C   0  0  0  0  0
    4.5659   -0.6254    0.1158 C   0  0  0  0  0
    3.2136   -0.6951    0.4742 C   0  0  0  0  0
    6.7944    0.4459    0.2572 N   0  0  0  0  0
    7.1669   -0.1156   -1.0322 C   0  0  0  0  0
    8.3727    0.4372   -1.6367 N   0  0  0  0  0
    9.2499    0.9209   -0.8372 C   0  0  0  0  0
    9.0457    0.9901    0.5134 N   0  0  0  0  0
    7.8370    0.7687    1.1230 C   0  0  0  0  0
    7.8362    0.8951    2.7965 S   0  0  0  0  0
   10.5638    1.3998   -1.3404 C   0  0  0  0  0
   11.1105    0.7932   -2.4783 C   0  0  0  0  0
   12.3511    1.2065   -2.9669 C   0  0  0  0  0
   13.0446    2.2334   -2.3280 C   0  0  0  0  0
   12.4969    2.8540   -1.2053 C   0  0  0  0  0
   11.2568    2.4420   -0.7108 C   0  0  0  0  0
    1.1171    0.2304    2.8387 H   0  0  0  0  0
    0.7570   -0.7651    1.4253 H   0  0  0  0  0
    0.6708    1.0021    1.2925 H   0  0  0  0  0
    3.0787    2.0052    2.5256 H   0  0  0  0  0
    5.4164    2.1576    1.8661 H   0  0  0  0  0
    4.9431   -1.3929   -0.5538 H   0  0  0  0  0
    2.5971   -1.4894    0.0592 H   0  0  0  0  0
    6.3535    0.0608   -1.7452 H   0  0  0  0  0
    7.2970   -1.1981   -0.9121 H   0  0  0  0  0
    9.7978    1.2562    1.1332 H   0  0  0  0  0
   10.5750   -0.0073   -2.9841 H   0  0  0  0  0
   12.7739    0.7286   -3.8472 H   0  0  0  0  0
   14.0094    2.5570   -2.7118 H   0  0  0  0  0
   13.0334    3.6664   -0.7207 H   0  0  0  0  0
   10.8373    2.9641    0.1442 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 26  1  0  0  0
  7 27  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 20 35  1  0  0  0
M  END

>  <Chemical Name>
3-(4-methylphenyl)-6-phenyl-3,4-dihydro-1,3,5-triazine-2(1H)-thione

>  <PubChem CID>
763786

>  <Formula>
C16H15N3S

>  <Molecular Weight>
281.377000

>  <IUPAC Name>
3-(4-methylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=C(C=C1)N2CN=C(NC2=S)C3=CC=CC=C3

>  <Isomeric SMILES>
CC1=CC=C(C=C1)N2CN=C(NC2=S)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C16H15N3S/c1-12-7-9-14(10-8-12)19-11-17-15(18-16(19)20)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18,20)

>  <InChI Key>
AIMWEBWUEILSCH-UHFFFAOYSA-N

