
 MLS001180103

 37 38  0  0  0  0  0  0  0  0999 V2000
    2.6360    2.5843   -3.5205 C   0  0  0  0  0
    3.8428    1.9537   -2.8897 C   0  0  0  0  0
    4.0890    0.5834   -3.0434 C   0  0  0  0  0
    5.2158   -0.0041   -2.4614 C   0  0  0  0  0
    6.1042    0.7772   -1.7123 C   0  0  0  0  0
    5.8510    2.1407   -1.5364 C   0  0  0  0  0
    4.7176    2.7219   -2.1109 C   0  0  0  0  0
    7.3569    0.2026   -1.1548 C   0  0  0  0  0
    8.3738    0.8828   -1.0533 O   0  0  0  0  0
    7.2907   -1.1192   -0.7666 N   0  0  0  0  0
    8.4215   -1.6890   -0.1609 N   0  0  0  0  0
    8.6712   -3.0206   -0.2705 C   0  0  0  0  0
   10.2513   -3.5644   -0.3482 S   0  0  0  0  0
    7.6654   -3.9564   -0.2967 N   0  0  0  0  0
    6.2967   -3.8735   -0.0506 C   0  0  0  0  0
    5.6616   -2.8314    0.0975 O   0  0  0  0  0
    5.5402   -5.1544   -0.0498 C   0  0  0  0  0
    4.1953   -5.1097   -0.4473 C   0  0  0  0  0
    3.4236   -6.2702   -0.4618 C   0  0  0  0  0
    3.9889   -7.4817   -0.0717 C   0  0  0  0  0
    5.3217   -7.5324    0.3399 C   0  0  0  0  0
    6.1002   -6.3711    0.3571 C   0  0  0  0  0
    2.3564    2.0582   -4.4397 H   0  0  0  0  0
    2.8405    3.6248   -3.7952 H   0  0  0  0  0
    1.7905    2.5590   -2.8268 H   0  0  0  0  0
    3.4148   -0.0315   -3.6360 H   0  0  0  0  0
    5.4050   -1.0608   -2.6308 H   0  0  0  0  0
    6.5381    2.7539   -0.9575 H   0  0  0  0  0
    4.5323    3.7839   -1.9615 H   0  0  0  0  0
    6.3877   -1.5304   -0.5139 H   0  0  0  0  0
    9.2379   -1.0727   -0.1949 H   0  0  0  0  0
    8.0397   -4.8830   -0.4458 H   0  0  0  0  0
    3.7416   -4.1657   -0.7444 H   0  0  0  0  0
    2.3816   -6.2247   -0.7703 H   0  0  0  0  0
    3.3852   -8.3863   -0.0770 H   0  0  0  0  0
    5.7487   -8.4799    0.6607 H   0  0  0  0  0
    7.1209   -6.4387    0.7222 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  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 21  1  0  0  0
 20 35  1  0  0  0
 21 22  2  0  0  0
 21 36  1  0  0  0
 22 37  1  0  0  0
M  END

>  <Chemical Name>
MLS001180103

>  <PubChem CID>
1788711

>  <Formula>
C16H15N3O2S

>  <Molecular Weight>
313.375000

>  <IUPAC Name>
N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)C2=CC=CC=C2

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C16H15N3O2S/c1-11-7-9-13(10-8-11)15(21)18-19-16(22)17-14(20)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,21)(H2,17,19,20,22)

>  <InChI Key>
FMEMNCREVJAVHG-UHFFFAOYSA-N

