
 4-{[{[(3-chloro-4-methylphenyl)amino]carbonothioyl}(4-methoxybenzyl)amino]methyl}cyclohexanecarboxylic acid

 60 62  0  0  0  0  0  0  0  0999 V2000
    1.9020    0.8790    4.0366 C   0  0  0  0  0
    3.1635    0.8847    3.2212 C   0  0  0  0  0
    4.1549   -0.0919    3.3725 C   0  0  0  0  0
    5.3364   -0.0351    2.6226 C   0  0  0  0  0
    5.5617    1.0048    1.7120 C   0  0  0  0  0
    4.5441    1.9343    1.5073 C   0  0  0  0  0
    3.3646    1.8852    2.2623 C   0  0  0  0  0
    6.8102    1.0092    1.0413 N   0  0  0  0  0
    7.5483    2.0448    0.4707 C   0  0  0  0  0
    7.2025    3.6842    0.6352 S   0  0  0  0  0
    8.6904    1.5642   -0.2231 N   0  0  0  0  0
    8.7408    0.2320   -0.8631 C   0  0  0  0  0
    7.8290    0.1285   -2.1073 C   0  0  0  0  0
    8.2158    1.1044   -3.2287 C   0  0  0  0  0
    9.4994    0.7175   -3.9673 C   0  0  0  0  0
    9.5474   -0.7434   -4.4283 C   0  0  0  0  0
    9.0964   -1.7243   -3.3435 C   0  0  0  0  0
    7.7948   -1.3068   -2.6586 C   0  0  0  0  0
    8.8182   -1.0146   -5.7288 C   0  0  0  0  0
    9.1051   -1.8994   -6.5217 O   0  0  0  0  0
    7.7441   -0.2422   -5.9498 O   0  0  0  0  0
    9.8922    2.4013   -0.4172 C   0  0  0  0  0
   10.9151    2.1567    0.6699 C   0  0  0  0  0
   11.9527    1.2341    0.4900 C   0  0  0  0  0
   12.8763    1.0011    1.5126 C   0  0  0  0  0
   12.7798    1.6778    2.7300 C   0  0  0  0  0
   11.7538    2.6026    2.9135 C   0  0  0  0  0
   10.8281    2.8372    1.8920 C   0  0  0  0  0
   13.7412    1.3530    3.6468 O   0  0  0  0  0
   13.6089    1.9290    4.9408 C   0  0  0  0  0
    3.9724   -1.3974    4.4910 Cl  0  0  0  0  0
    1.2901    0.0064    3.7881 H   0  0  0  0  0
    1.3001    1.7748    3.8490 H   0  0  0  0  0
    2.1368    0.8701    5.1063 H   0  0  0  0  0
    6.0929   -0.7994    2.7807 H   0  0  0  0  0
    4.6237    2.7111    0.7543 H   0  0  0  0  0
    2.6050    2.6464    2.0926 H   0  0  0  0  0
    7.3909    0.2147    1.2691 H   0  0  0  0  0
    8.4500   -0.5319   -0.1361 H   0  0  0  0  0
    9.7788    0.0026   -1.1237 H   0  0  0  0  0
    6.8082    0.3810   -1.7918 H   0  0  0  0  0
    8.3137    2.1243   -2.8411 H   0  0  0  0  0
    7.3871    1.1507   -3.9446 H   0  0  0  0  0
    9.6398    1.3914   -4.8213 H   0  0  0  0  0
   10.3535    0.8904   -3.3016 H   0  0  0  0  0
   10.5999   -0.9572   -4.6652 H   0  0  0  0  0
    8.9704   -2.7292   -3.7655 H   0  0  0  0  0
    9.8885   -1.8077   -2.5895 H   0  0  0  0  0
    6.9724   -1.3898   -3.3807 H   0  0  0  0  0
    7.5663   -2.0142   -1.8524 H   0  0  0  0  0
    7.3792   -0.5737   -6.7971 H   0  0  0  0  0
    9.6527    3.4672   -0.4460 H   0  0  0  0  0
   10.3284    2.1845   -1.3979 H   0  0  0  0  0
   12.0546    0.6893   -0.4451 H   0  0  0  0  0
   13.6781    0.2824    1.3611 H   0  0  0  0  0
   11.6434    3.1632    3.8355 H   0  0  0  0  0
   10.0362    3.5640    2.0607 H   0  0  0  0  0
   14.4129    1.5318    5.5677 H   0  0  0  0  0
   12.6567    1.6483    5.4037 H   0  0  0  0  0
   13.7240    3.0172    4.9013 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 22  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
M  END

>  <Chemical Name>
4-{[{[(3-chloro-4-methylphenyl)amino]carbonothioyl}(4-methoxybenzyl)amino]methyl}cyclohexanecarboxylic acid

>  <PubChem CID>
4075726

>  <Formula>
C24H29ClN2O3S

>  <Molecular Weight>
461.017000

>  <IUPAC Name>
4-[[(3-chloro-4-methylphenyl)carbamothioyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C=C1)NC(=S)N(CC2CCC(CC2)C(=O)O)CC3=CC=C(C=C3)OC)Cl

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)NC(=S)N(CC2CCC(CC2)C(=O)O)CC3=CC=C(C=C3)OC)Cl

>  <InChI Std. ID>
InChI=1S/C24H29ClN2O3S/c1-16-3-10-20(13-22(16)25)26-24(31)27(15-18-6-11-21(30-2)12-7-18)14-17-4-8-19(9-5-17)23(28)29/h3,6-7,10-13,17,19H,4-5,8-9,14-15H2,1-2H3,(H,26,31)(H,28,29)

>  <InChI Key>
UWOJQANBRFCVCC-UHFFFAOYSA-N

