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Compound 350
  CheckMol                        TMF02:r0:m0
MF=C13H12N4S MW=256.32
 18 19  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.4933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -2.2281   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -2.2281   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -1.4696   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -1.4696   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584   -2.2044   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8636   -2.2044   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2739   -1.4340   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9702   -3.6976   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8517   -3.6976   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1554   -1.4459   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5894   -2.1688   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2857   -4.4324   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1435   -4.4324   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4472   -2.1807   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.6012   -3.6621   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4353   -3.6739   -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  2  3  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9 02  0  1  0  0
  7 10 01  0  1  0  0
  8 11 02  0  1  0  0
  8 12 01  0  1  0  0
  9 13 01  0  1  0  0
 10 14 02  0  1  0  0
 11 15 01  0  1  0  0
 12 16 02  0  1  0  0
 13 17 02  0  1  0  0
 15 18 02  0  1  0  0
 14 17 01  0  1  0  0
 16 18 01  0  1  0  0
M  END

Dithizone

₹ 0.00 0.00

Chemical Name - Dithizone
Mol Weight - 256.332
Smiles - S=C(NNc1ccccc1)N=Nc1ccccc1

Property Name	Property Value
Mol Name	Dithizone
Molweight	256.332
Monoisotopic Mass	256.078266
Clogp	4.1475
Clogs	-3.959
H Acceptors	4
H Donors	2
Total Surface Area	211.67
Relative Psa	0.34932
Polar Surface Area	80.87
Druglikeness	-4.4928
Mutagenic	low
Tumorigenic	high
Reproductive Effective	high
Irritant	low
Shape Index	0.72222
Molecular Flexibility	0.52054
Molecular Complexity	0.50791
Fragments	1
Non H Atoms	18
Non Ch Atoms	5
Electronegative Atoms	5
Rotatable Bonds	3
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	1
Symmetric Atoms	4
Smiles	S=C(NNc1ccccc1)N=Nc1ccccc1
InChIKey	InChI=1S/C13H12N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)
InChI	UOFGSWVZMUXXIY-UHFFFAOYSA-N

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Dithizone