Compound 30
  CheckMol                        TMF02:r0:m0
MF=C23H32N2OS MW=384.58
 27 28  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    1.7274   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    2.4831   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336    2.4831   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    1.7544   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.4291    1.7544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    0.2834   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.9676    2.5101   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.7004    0.4858   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247    1.0256   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849    3.0499   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -0.4453   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.3900   -0.4453   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362    1.7814   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.9541    4.0081   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227    0.3104   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0675    0.6478   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -1.9163   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227    4.7638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586    4.7638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4912   -0.4184   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7598    0.3374   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.0283   -0.3914   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7463    1.8354   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   10.2969    0.3644   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.0148    2.5911   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   10.2834    1.8623   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7 02  0  1  0  0
  5  8 01  0  1  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12 01  0  1  0  0
  7 13  1  0  0  0  0
  8 14 02  0  1  0  0
  8 15  1  0  0  0  0
 12 16 02  0  1  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23 02  0  1  0  0
 22 24 01  0  1  0  0
 23 25 01  0  1  0  0
 24 26 02  0  1  0  0
 25 27 02  0  1  0  0
 14 16 01  0  1  0  0
 26 27 01  0  1  0  0
M  END

2D Structure

Diafenthiuron

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Chemical Name - Diafenthiuron
Mol Weight - 384.586
Smiles - CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(NC(C)(C)C)=S

Property Name	Property Value
Mol Name	Diafenthiuron
Molweight	384.586
Monoisotopic Mass	384.223533
Clogp	6.4048
Clogs	-7.047
H Acceptors	3
H Donors	2
Total Surface Area	319.88
Relative Psa	0.19045
Polar Surface Area	65.38
Druglikeness	-2.6385
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.51852
Molecular Flexibility	0.49454
Molecular Complexity	0.74957
Fragments	1
Non H Atoms	27
Non Ch Atoms	4
Electronegative Atoms	4
Rotatable Bonds	6
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	12
Symmetric Atoms	10
Smiles	CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(NC(C)(C)C)=S
InChIKey	InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)
InChI	WOWBFOBYOAGEEA-UHFFFAOYSA-N

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1 — Diafenthiuron | 2 — Diafenthiuron