
 VUF-5649

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.3323   -1.1903    0.6090 C   0  0  0  0  0
    2.8782   -0.1734   -0.3824 C   0  0  0  0  0
    3.4995    1.0198    0.3376 C   0  0  0  0  0
    4.1431    2.2077   -0.8802 S   0  0  0  0  0
    4.8049    3.3820    0.2427 C   0  0  0  0  0
    4.1561    4.3804    0.7279 N   0  0  0  0  0
    2.7841    4.6457    0.3309 C   0  0  0  0  0
    6.1047    3.1091    0.5510 N   0  0  0  0  0
    6.7606    3.6309    1.7263 C   0  0  0  0  0
    6.5435    2.6948    2.8910 C   0  0  0  0  0
    7.4709    1.6823    3.1806 C   0  0  0  0  0
    7.2486    0.8033    4.2438 C   0  0  0  0  0
    6.0952    0.9263    5.0162 C   0  0  0  0  0
    5.1613    1.9206    4.7359 C   0  0  0  0  0
    5.3838    2.8002    3.6747 C   0  0  0  0  0
    5.8219   -0.1600    6.3218 Cl  0  0  0  0  0
    1.8958   -2.0418    0.0765 H   0  0  0  0  0
    1.5526   -0.7473    1.2372 H   0  0  0  0  0
    3.1263   -1.5690    1.2612 H   0  0  0  0  0
    2.0599    0.1563   -1.0335 H   0  0  0  0  0
    3.6244   -0.6677   -1.0159 H   0  0  0  0  0
    4.3202    0.6861    0.9818 H   0  0  0  0  0
    2.7527    1.5153    0.9667 H   0  0  0  0  0
    2.4981    5.6362    0.7003 H   0  0  0  0  0
    2.0941    3.9226    0.7765 H   0  0  0  0  0
    2.6569    4.6681   -0.7562 H   0  0  0  0  0
    6.4348    2.2079    0.2305 H   0  0  0  0  0
    6.4214    4.6432    1.9771 H   0  0  0  0  0
    7.8342    3.7198    1.5223 H   0  0  0  0  0
    8.3733    1.5733    2.5825 H   0  0  0  0  0
    7.9764    0.0261    4.4629 H   0  0  0  0  0
    4.2597    2.0166    5.3350 H   0  0  0  0  0
    4.6455    3.5708    3.4545 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  5  8  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  8 27  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
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 32  1  0  0  0
 15 33  1  0  0  0
M  END

>  <Chemical Name>
VUF-5649

>  <PubChem CID>
10811982

>  <Formula>
C12H17ClN2S

>  <Molecular Weight>
256.792000

>  <IUPAC Name>
propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCSC(=NC)NCC1=CC=C(C=C1)Cl

>  <Isomeric SMILES>
CCCSC(=NC)NCC1=CC=C(C=C1)Cl

>  <InChI Std. ID>
InChI=1S/C12H17ClN2S/c1-3-8-16-12(14-2)15-9-10-4-6-11(13)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,14,15)

>  <InChI Key>
AFRDHPNZKPZSOE-UHFFFAOYSA-N

