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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:45 UTC

Update Date

2022-03-07 02:53:08 UTC

HMDB ID

HMDB0031833

Secondary Accession Numbers

HMDB31833

Metabolite Identification

Common Name

Tiazuril

Description

Tiazuril, also known as CP-25673tiazuril or CP 25673, belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. Based on a literature review very few articles have been published on Tiazuril.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031833
     RDKit          3D
Tiazuril
 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.8403    2.4720   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    1.2355   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    1.3031   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.1551   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    0.1720    0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251   -0.7302    1.2202 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709   -0.7573    1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648    0.1895    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1411    0.1667    1.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214    1.0876    0.3535 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    1.0876   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    1.9535   -0.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -1.0652   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -1.1134   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -2.4109   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    0.0286   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492   -0.0467   -1.6848 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -0.2393   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548   -0.3097   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480   -0.4597    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635   -0.5367    1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6184   -0.7260    2.7969 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -0.4658    1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -0.3173    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    2.3792   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    3.3176   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    2.6981    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    2.2717   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074   -1.4961    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958    1.8130    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838   -1.9709   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399   -2.2281   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -3.0985   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245   -2.8008   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0896   -0.2518   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7946   -0.5107   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801   -0.5338    2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -0.2619    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
  4 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16  2  1  0
 24 18  1  0
 11  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  7 29  1  0
 10 30  1  0
 13 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 19 35  1  0
 20 36  1  0
 23 37  1  0
 24 38  1  0
M  END

  Mrv0541 02241218432D          

 24 26  0  0  0  0            999 V2000
    3.2170   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -1.4433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -0.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.0308    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570    1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170   -0.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071   -0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595   -0.6183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 22  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031833

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=CC(C)=C1SC1=CC=C(Cl)C=C1)N1N=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14ClN3O2S/c1-10-7-13(21-17(23)20-15(22)9-19-21)8-11(2)16(10)24-14-5-3-12(18)4-6-14/h3-9H,1-2H3,(H,20,22,23)

> <INCHI_KEY>
YLEMUUWGEWKCGK-UHFFFAOYSA-N

> <FORMULA>
C17H14ClN3O2S

> <MOLECULAR_WEIGHT>
359.83

> <EXACT_MASS>
359.049525104

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.3676834748276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethylphenyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.869217025666666

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.32655260825483

> <JCHEM_PKA_STRONGEST_BASIC>
-9.416629007489739

> <JCHEM_POLAR_SURFACE_AREA>
61.77

> <JCHEM_REFRACTIVITY>
96.26749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethylphenyl}-4H-1,2,4-triazine-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031833
     RDKit          3D
Tiazuril
 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.8403    2.4720   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    1.2355   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    1.3031   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.1551   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    0.1720    0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251   -0.7302    1.2202 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709   -0.7573    1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648    0.1895    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1411    0.1667    1.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214    1.0876    0.3535 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    1.0876   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    1.9535   -0.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -1.0652   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -1.1134   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -2.4109   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    0.0286   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492   -0.0467   -1.6848 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -0.2393   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548   -0.3097   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480   -0.4597    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635   -0.5367    1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6184   -0.7260    2.7969 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -0.4658    1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -0.3173    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    2.3792   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    3.3176   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    2.6981    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    2.2717   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074   -1.4961    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958    1.8130    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838   -1.9709   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399   -2.2281   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -3.0985   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245   -2.8008   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0896   -0.2518   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7946   -0.5107   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801   -0.5338    2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -0.2619    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
  4 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16  2  1  0
 24 18  1  0
 11  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  7 29  1  0
 10 30  1  0
 13 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 19 35  1  0
 20 36  1  0
 23 37  1  0
 24 38  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       6.005  -2.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.773  -3.464   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.387  -2.694   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       3.387  -1.154   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.001  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.769  -1.154   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.615  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.615   1.154   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -2.001   1.924   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      -3.387   1.308   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.387  -0.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.773  -1.154   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.005  -0.384   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.005   1.154   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.773   2.078   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.001   1.154   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.615   1.924   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.615   3.464   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.005  -1.154   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.773  -0.384   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.773   1.154   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.391  -3.464   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.693  -1.616   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      -7.391  -1.154   0.000  0.00  0.00          Cl+0
CONECT    1    2   19   22                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   10   14                                                       
CONECT   16    5   17                                                       
CONECT   17    8   16   18                                                  
CONECT   18   17                                                            
CONECT   19    1   20                                                       
CONECT   20    4   19   21                                                  
CONECT   21   20                                                            
CONECT   22    1                                                            
CONECT   23    7                                                            
CONECT   24   13                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0031833
HETATM    1  C1  UNL     1      -0.840   2.472  -0.905  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.012   1.236  -0.752  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.298   1.303  -0.284  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.053   0.155  -0.147  1.00  0.00           C  
HETATM    5  N1  UNL     1       3.402   0.172   0.330  1.00  0.00           N  
HETATM    6  N2  UNL     1       3.825  -0.730   1.220  1.00  0.00           N  
HETATM    7  C5  UNL     1       5.071  -0.757   1.695  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.965   0.189   1.248  1.00  0.00           C  
HETATM    9  O1  UNL     1       7.141   0.167   1.694  1.00  0.00           O  
HETATM   10  N3  UNL     1       5.521   1.088   0.353  1.00  0.00           N  
HETATM   11  C7  UNL     1       4.254   1.088  -0.107  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.859   1.954  -0.958  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.502  -1.065  -0.479  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.186  -1.113  -0.948  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.446  -2.411  -1.316  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.573   0.029  -1.086  1.00  0.00           C  
HETATM   17  S1  UNL     1      -2.249  -0.047  -1.685  1.00  0.00           S  
HETATM   18  C12 UNL     1      -3.419  -0.239  -0.351  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.755  -0.310  -0.697  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.748  -0.460   0.267  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.363  -0.537   1.582  1.00  0.00           C  
HETATM   22 CL1  UNL     1      -6.618  -0.726   2.797  1.00  0.00          CL  
HETATM   23  C16 UNL     1      -4.017  -0.466   1.930  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.038  -0.317   0.971  1.00  0.00           C  
HETATM   25  H1  UNL     1      -1.558   2.379  -1.743  1.00  0.00           H  
HETATM   26  H2  UNL     1      -0.169   3.318  -1.159  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.351   2.698   0.052  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.732   2.272  -0.022  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.407  -1.496   2.421  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.196   1.813   0.007  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.084  -1.971  -0.376  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.140  -2.228  -2.136  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.387  -3.098  -1.580  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.925  -2.801  -0.391  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.090  -0.252  -1.726  1.00  0.00           H  
HETATM   36  H12 UNL     1      -6.795  -0.511  -0.054  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.780  -0.534   2.995  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.996  -0.262   1.235  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   16
CONECT    3    4   28
CONECT    4    5   13   13
CONECT    5    6   11
CONECT    6    7    7
CONECT    7    8   29
CONECT    8    9    9   10
CONECT   10   11   30
CONECT   11   12   12
CONECT   13   14   31
CONECT   14   15   16   16
CONECT   15   32   33   34
CONECT   16   17
CONECT   17   18
CONECT   18   19   19   24
CONECT   19   20   35
CONECT   20   21   21   36
CONECT   21   22   23
CONECT   23   24   24   37
CONECT   24   38
END

HMDB0031833
     RDKit          3D
Tiazuril
 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.8403    2.4720   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    1.2355   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    1.3031   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.1551   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    0.1720    0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251   -0.7302    1.2202 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709   -0.7573    1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648    0.1895    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1411    0.1667    1.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214    1.0876    0.3535 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    1.0876   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    1.9535   -0.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -1.0652   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -1.1134   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -2.4109   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    0.0286   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492   -0.0467   -1.6848 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -0.2393   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548   -0.3097   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7480   -0.4597    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635   -0.5367    1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6184   -0.7260    2.7969 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -0.4658    1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -0.3173    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    2.3792   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    3.3176   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    2.6981    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    2.2717   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074   -1.4961    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958    1.8130    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838   -1.9709   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399   -2.2281   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -3.0985   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245   -2.8008   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0896   -0.2518   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7946   -0.5107   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801   -0.5338    2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -0.2619    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
  4 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16  2  1  0
 24 18  1  0
 11  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  7 29  1  0
 10 30  1  0
 13 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 19 35  1  0
 20 36  1  0
 23 37  1  0
 24 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CP-25673Tiazuril	HMDB
2-[4-[(4-Chlorophenyl)thio]-3,5-dimethylphenyl]-1,2,4-triazine-3,5(2H,4H)-dione, 9ci	HMDB
CP 25673	HMDB
Tiazurilum	HMDB

Chemical Formula

C₁₇H₁₄ClN₃O₂S

Average Molecular Weight

359.83

Monoisotopic Molecular Weight

359.049525104

IUPAC Name

2-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethylphenyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

Traditional Name

2-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethylphenyl}-4H-1,2,4-triazine-3,5-dione

CAS Registry Number

35319-70-1

SMILES

CC1=CC(=CC(C)=C1SC1=CC=C(Cl)C=C1)N1N=CC(=O)NC1=O

InChI Identifier

InChI=1S/C17H14ClN3O2S/c1-10-7-13(21-17(23)20-15(22)9-19-21)8-11(2)16(10)24-14-5-3-12(18)4-6-14/h3-9H,1-2H3,(H,20,22,23)

InChI Key

YLEMUUWGEWKCGK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Diarylthioethers

Alternative Parents

Substituents

Diarylthioether
M-xylene
Xylene
Thiophenol ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Triazine
1,2,4-triazine
Benzenoid
Heteroaromatic compound
Lactam
Organoheterocyclic compound
Azacycle
Sulfenyl compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031833)
Cell membrane (HMDB: HMDB0031833)

Source

Endogenous

Endogenous (HMDB: HMDB0031833)

Exogenous

Food

Food (HMDB: HMDB0031833)

Exogenous (HMDB: HMDB0031833)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	132 - 135 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00084 g/L	ALOGPS
logP	3.98	ALOGPS
logP	4.87	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	7.33	ChemAxon
pKa (Strongest Basic)	-9.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	61.77 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.27 m³·mol⁻¹	ChemAxon
Polarizability	36.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.962	30932474
DeepCCS	[M-H]-	177.604	30932474
DeepCCS	[M-2H]-	210.514	30932474
DeepCCS	[M+Na]+	186.055	30932474
AllCCS	[M+H]+	180.0	32859911
AllCCS	[M+H-H2O]+	177.0	32859911
AllCCS	[M+NH4]+	182.7	32859911
AllCCS	[M+Na]+	183.5	32859911
AllCCS	[M-H]-	172.4	32859911
AllCCS	[M+Na-2H]-	171.3	32859911
AllCCS	[M+HCOO]-	170.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tiazuril	CC1=CC(=CC(C)=C1SC1=CC=C(Cl)C=C1)N1N=CC(=O)NC1=O	4181.4	Standard polar	33892256
Tiazuril	CC1=CC(=CC(C)=C1SC1=CC=C(Cl)C=C1)N1N=CC(=O)NC1=O	3114.5	Standard non polar	33892256
Tiazuril	CC1=CC(=CC(C)=C1SC1=CC=C(Cl)C=C1)N1N=CC(=O)NC1=O	3358.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tiazuril,1TMS,isomer #1	CC1=CC(N2N=CC(=O)N([Si](C)(C)C)C2=O)=CC(C)=C1SC1=CC=C(Cl)C=C1	3201.1	Semi standard non polar	33892256
Tiazuril,1TMS,isomer #1	CC1=CC(N2N=CC(=O)N([Si](C)(C)C)C2=O)=CC(C)=C1SC1=CC=C(Cl)C=C1	2870.8	Standard non polar	33892256
Tiazuril,1TBDMS,isomer #1	CC1=CC(N2N=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)=CC(C)=C1SC1=CC=C(Cl)C=C1	3375.2	Semi standard non polar	33892256
Tiazuril,1TBDMS,isomer #1	CC1=CC(N2N=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)=CC(C)=C1SC1=CC=C(Cl)C=C1	3134.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazuril GC-MS (Non-derivatized) - 70eV, Positive	splash10-02t9-1195000000-2a91399dd70d9d752a1b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiazuril GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiazuril 10V, Positive-QTOF	splash10-03k9-4019000000-3646bff19b23efda4bb5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiazuril 20V, Positive-QTOF	splash10-03di-3139000000-2084829f0219d483cc8e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiazuril 40V, Positive-QTOF	splash10-0fka-9320000000-849b95a9bc87773aa022	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiazuril 10V, Negative-QTOF	splash10-0006-9001000000-d22379cf75273c32b3df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiazuril 20V, Negative-QTOF	splash10-014i-4109000000-d330ed75a730e82cddd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiazuril 40V, Negative-QTOF	splash10-0006-9000000000-dd916bf8589f470fd0cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiazuril 10V, Positive-QTOF	splash10-03di-0009000000-f90681fac0224d24e8a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiazuril 20V, Positive-QTOF	splash10-03di-0079000000-a2c72baf80a40a56617a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiazuril 40V, Positive-QTOF	splash10-03di-1491000000-55f30a2e50bc2210ff5e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiazuril 10V, Negative-QTOF	splash10-0a4i-0009000000-0803d5bda4d59622e97a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiazuril 20V, Negative-QTOF	splash10-0aou-3009000000-64f4d0c0239d7c7faaa0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiazuril 40V, Negative-QTOF	splash10-001i-9000000000-5a5a4b681b372218761d	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008512

KNApSAcK ID

Not Available

Chemspider ID

64513

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71423

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Tiazuril (HMDB0031833)

MOL for HMDB0031833 (Tiazuril)

3D MOL for HMDB0031833 (Tiazuril)

3D SDF for HMDB0031833 (Tiazuril)

3D-SDF for HMDB0031833 (Tiazuril)

PDB for HMDB0031833 (Tiazuril)

3D PDB for HMDB0031833 (Tiazuril)

SMILES for HMDB0031833 (Tiazuril)

INCHI for HMDB0031833 (Tiazuril)

Structure for HMDB0031833 (Tiazuril)

3D Structure for HMDB0031833 (Tiazuril)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra