
 MLS000698760

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.2035    0.1528   -0.0599 C   0  0  0  0  0
    8.0972   -0.1598    0.8795 C   0  0  0  0  0
    7.8313    0.4767    2.0806 C   0  0  0  0  0
    6.4387   -0.2060    2.8110 S   0  0  0  0  0
    6.2991   -1.2688    1.4883 C   0  0  0  0  0
    7.2173   -1.1838    0.5567 N   0  0  0  0  0
    5.2291   -2.1130    1.5475 N   0  0  0  0  0
    4.8584   -3.0335    0.6024 C   0  0  0  0  0
    3.4883   -3.9255    0.9739 S   0  0  0  0  0
    5.6707   -3.1456   -0.4993 N   0  0  0  0  0
    5.5140   -3.8421   -1.7176 C   0  0  0  0  0
    4.2807   -4.1934   -2.2707 C   0  0  0  0  0
    4.2256   -4.8654   -3.4940 C   0  0  0  0  0
    5.3916   -5.1912   -4.1819 C   0  0  0  0  0
    6.6249   -4.8235   -3.6515 C   0  0  0  0  0
    6.6824   -4.1382   -2.4339 C   0  0  0  0  0
    2.6977   -5.2772   -4.1733 Cl  0  0  0  0  0
    9.7735    1.0274    0.2707 H   0  0  0  0  0
    8.8040    0.3647   -1.0566 H   0  0  0  0  0
    9.8893   -0.6965   -0.1333 H   0  0  0  0  0
    8.3686    1.2908    2.5460 H   0  0  0  0  0
    4.6304   -2.0353    2.3595 H   0  0  0  0  0
    6.5820   -2.6996   -0.3760 H   0  0  0  0  0
    3.3473   -3.9157   -1.7972 H   0  0  0  0  0
    5.3434   -5.7195   -5.1301 H   0  0  0  0  0
    7.5410   -5.0682   -4.1822 H   0  0  0  0  0
    7.6570   -3.8641   -2.0354 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 26  1  0  0  0
 16 27  1  0  0  0
M  END

>  <Chemical Name>
MLS000698760

>  <PubChem CID>
1225439

>  <Formula>
C11H10ClN3S2

>  <Molecular Weight>
283.792000

>  <IUPAC Name>
1-(3-chlorophenyl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CSC(=N1)NC(=S)NC2=CC(=CC=C2)Cl

>  <Isomeric SMILES>
CC1=CSC(=N1)NC(=S)NC2=CC(=CC=C2)Cl

>  <InChI Std. ID>
InChI=1S/C11H10ClN3S2/c1-7-6-17-11(13-7)15-10(16)14-9-4-2-3-8(12)5-9/h2-6H,1H3,(H2,13,14,15,16)

>  <InChI Key>
BNYMXHNGRALRBV-UHFFFAOYSA-N

