
 methapyrilene

 37 38  0  0  0  0  0  0  0  0999 V2000
    2.8255   -0.9765    2.3179 C   0  0  0  0  0
    3.3674   -0.5671    1.0171 N   0  0  0  0  0
    2.3290   -0.7178   -0.0073 C   0  0  0  0  0
    3.8456    0.8316    1.1014 C   0  0  0  0  0
    4.5730    1.3559   -0.1608 C   0  0  0  0  0
    4.9313    2.7768    0.0164 N   0  0  0  0  0
    4.1662    3.7625   -0.7789 C   0  0  0  0  0
    2.6639    3.5794   -0.8402 C   0  0  0  0  0
    1.7367    3.7156    0.1763 C   0  0  0  0  0
    0.4044    3.4712   -0.2665 C   0  0  0  0  0
    0.3533    3.1735   -1.6094 C   0  0  0  0  0
    1.9028    3.1855   -2.3282 S   0  0  0  0  0
    6.3016    3.0860    0.0816 C   0  0  0  0  0
    7.2143    2.2495    0.7321 C   0  0  0  0  0
    8.5732    2.5720    0.7600 C   0  0  0  0  0
    9.0058    3.7439    0.1641 C   0  0  0  0  0
    8.0525    4.5460   -0.4266 C   0  0  0  0  0
    6.7358    4.2421   -0.4728 N   0  0  0  0  0
    3.5931   -0.9077    3.0968 H   0  0  0  0  0
    2.5042   -2.0239    2.2889 H   0  0  0  0  0
    1.9692   -0.3626    2.6216 H   0  0  0  0  0
    1.9281   -1.7380   -0.0024 H   0  0  0  0  0
    2.7385   -0.5643   -1.0102 H   0  0  0  0  0
    1.4949   -0.0224    0.1417 H   0  0  0  0  0
    4.5545    0.9050    1.9372 H   0  0  0  0  0
    3.0121    1.4957    1.3575 H   0  0  0  0  0
    3.9376    1.2456   -1.0439 H   0  0  0  0  0
    5.4424    0.7214   -0.3743 H   0  0  0  0  0
    4.5633    3.7868   -1.8035 H   0  0  0  0  0
    4.3186    4.7651   -0.3519 H   0  0  0  0  0
    2.0092    3.9702    1.1938 H   0  0  0  0  0
   -0.4731    3.5178    0.3662 H   0  0  0  0  0
   -0.5196    2.9541   -2.2086 H   0  0  0  0  0
    6.8889    1.3412    1.2258 H   0  0  0  0  0
    9.2814    1.9087    1.2480 H   0  0  0  0  0
   10.0512    4.0288    0.1662 H   0  0  0  0  0
    8.3236    5.4860   -0.8977 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6 13  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
M  END

>  <Chemical Name>
methapyrilene

>  <PubChem CID>
4098

>  <Formula>
C14H19N3S

>  <Molecular Weight>
261.387000

>  <IUPAC Name>
N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2

>  <Isomeric SMILES>
CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2

>  <InChI Std. ID>
InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3

>  <InChI Key>
HNJJXZKZRAWDPF-UHFFFAOYSA-N

