
 4-ethyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

 39 40  0  0  0  0  0  0  0  0999 V2000
    1.4021   -0.8523    0.3287 C   0  0  0  0  0
    2.5342    0.0776    0.7513 C   0  0  0  0  0
    2.3797    1.4591    0.2683 N   0  0  0  0  0
    2.3879    1.5468   -1.2067 C   0  0  0  0  0
    2.2918    2.9973   -1.7200 C   0  0  0  0  0
    3.3254    3.8725   -1.1398 N   0  0  0  0  0
    3.4039    3.7582    0.3270 C   0  0  0  0  0
    3.4710    2.2988    0.8087 C   0  0  0  0  0
    3.6724    5.0999   -1.7489 C   0  0  0  0  0
    2.8657    5.7649   -3.0667 S   0  0  0  0  0
    4.8333    5.6282   -1.1951 N   0  0  0  0  0
    5.2844    6.9628   -1.1559 C   0  0  0  0  0
    4.4145    8.0537   -1.1263 C   0  0  0  0  0
    4.9127    9.3546   -1.0269 C   0  0  0  0  0
    6.2872    9.5742   -0.9530 C   0  0  0  0  0
    7.1772    8.4929   -0.9636 C   0  0  0  0  0
    6.6611    7.1858   -1.0480 C   0  0  0  0  0
    8.6678    8.7070   -0.8975 C   0  0  0  0  0
    9.2371    8.0675    0.1622 F   0  0  0  0  0
    9.3106    8.2385   -2.0028 F   0  0  0  0  0
    9.0293   10.0148   -0.7812 F   0  0  0  0  0
    1.4958   -1.8122    0.8483 H   0  0  0  0  0
    1.4281   -1.0614   -0.7455 H   0  0  0  0  0
    0.4236   -0.4290    0.5794 H   0  0  0  0  0
    3.4909   -0.3490    0.4256 H   0  0  0  0  0
    2.5459    0.0907    1.8483 H   0  0  0  0  0
    1.5353    1.0007   -1.6242 H   0  0  0  0  0
    3.3031    1.0889   -1.6047 H   0  0  0  0  0
    2.3883    2.9823   -2.8102 H   0  0  0  0  0
    1.3125    3.4244   -1.4695 H   0  0  0  0  0
    4.2652    4.3040    0.7232 H   0  0  0  0  0
    2.5085    4.2481    0.7314 H   0  0  0  0  0
    4.4454    1.8803    0.5224 H   0  0  0  0  0
    3.4236    2.3015    1.9045 H   0  0  0  0  0
    5.5205    4.9161   -0.9833 H   0  0  0  0  0
    3.3374    7.9152   -1.1423 H   0  0  0  0  0
    4.2230   10.1941   -1.0008 H   0  0  0  0  0
    6.6588   10.5957   -0.8820 H   0  0  0  0  0
    7.3538    6.3461   -1.0565 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 39  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
M  END

>  <Chemical Name>
4-ethyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

>  <PubChem CID>
895910

>  <Formula>
C14H18F3N3S

>  <Molecular Weight>
317.374000

>  <IUPAC Name>
4-ethyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1CCN(CC1)C(=S)NC2=CC=CC(=C2)C(F)(F)F

>  <Isomeric SMILES>
CCN1CCN(CC1)C(=S)NC2=CC=CC(=C2)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C14H18F3N3S/c1-2-19-6-8-20(9-7-19)13(21)18-12-5-3-4-11(10-12)14(15,16)17/h3-5,10H,2,6-9H2,1H3,(H,18,21)

>  <InChI Key>
AAJJLMKTUZDHEC-UHFFFAOYSA-N

