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Showing metabocard for 6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one (HMDB0253351)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:45:59 UTC
Update Date2021-09-26 23:06:30 UTC
HMDB IDHMDB0253351
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one
Description123297-52-9 belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Based on a literature review very few articles have been published on 123297-52-9. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253351 (6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one)


  Mrv1652309112113462D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
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3D MOL for HMDB0253351 (6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one)

HMDB0253351
     RDKit          3D
6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one
 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.5203   -1.3588   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870   -0.8801    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -0.5282    1.0804 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    1.1217    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766    1.4621    0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091    1.9920    0.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    1.4834    0.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    0.3024    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    0.0901    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -1.1541    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -1.2593   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -0.1790    0.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    1.0471    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    1.1725    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -2.4284   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -1.0538   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439   -0.8382   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -1.7275    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    3.0174    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -2.0329   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -2.2628   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    1.8699    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4791    2.1446    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  2  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  6 19  1  0
 10 20  1  0
 11 21  1  0
 13 22  1  0
 14 23  1  0
M  END
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3D SDF for HMDB0253351 (6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one)


  Mrv1652309112113462D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253351

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1SC(=O)NN=C1C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N3OS/c1-6-8(11-12-9(13)14-6)7-2-4-10-5-3-7/h2-6H,1H3,(H,12,13)

> <INCHI_KEY>
PXZLHVGFLSUUIW-UHFFFAOYSA-N

> <FORMULA>
C9H9N3OS

> <MOLECULAR_WEIGHT>
207.25

> <EXACT_MASS>
207.046633096

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.26894480546569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-5-(pyridin-4-yl)-3,6-dihydro-2H-1,3,4-thiadiazin-2-one

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.0691130673333333

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.361129839991717

> <JCHEM_PKA_STRONGEST_BASIC>
4.024747556989543

> <JCHEM_POLAR_SURFACE_AREA>
54.35

> <JCHEM_REFRACTIVITY>
55.228600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-5-(pyridin-4-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0253351 (6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one)

HMDB0253351
     RDKit          3D
6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one
 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.5203   -1.3588   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870   -0.8801    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -0.5282    1.0804 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    1.1217    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766    1.4621    0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091    1.9920    0.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    1.4834    0.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    0.3024    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    0.0901    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -1.1541    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -1.2593   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -0.1790    0.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    1.0471    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    1.1725    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -2.4284   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -1.0538   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439   -0.8382   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -1.7275    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    3.0174    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -2.0329   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -2.2628   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    1.8699    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4791    2.1446    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  2  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  6 19  1  0
 10 20  1  0
 11 21  1  0
 13 22  1  0
 14 23  1  0
M  END
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PDB for HMDB0253351 (6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       0.000  -3.080   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2                                                       
CONECT    9    3   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0253351 (6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one)

COMPND    HMDB0253351
HETATM    1  C1  UNL     1      -1.520  -1.359  -1.189  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.287  -0.880   0.224  1.00  0.00           C  
HETATM    3  S1  UNL     1      -2.843  -0.528   1.080  1.00  0.00           S  
HETATM    4  C3  UNL     1      -3.255   1.122   0.467  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.377   1.462   0.076  1.00  0.00           O  
HETATM    6  N1  UNL     1      -2.109   1.992   0.490  1.00  0.00           N  
HETATM    7  N2  UNL     1      -0.839   1.483   0.398  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.417   0.302   0.285  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.066   0.090   0.203  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.621  -1.154   0.048  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.020  -1.259  -0.013  1.00  0.00           C  
HETATM   12  N3  UNL     1       3.804  -0.179   0.076  1.00  0.00           N  
HETATM   13  C8  UNL     1       3.273   1.047   0.227  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.913   1.172   0.289  1.00  0.00           C  
HETATM   15  H1  UNL     1      -1.724  -2.428  -1.151  1.00  0.00           H  
HETATM   16  H2  UNL     1      -0.698  -1.054  -1.850  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.444  -0.838  -1.546  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.775  -1.728   0.771  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.267   3.017   0.577  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.001  -2.033  -0.029  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.406  -2.263  -0.135  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.971   1.870   0.291  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.479   2.145   0.409  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    8   18
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   19
CONECT    7    8    8
CONECT    8    9
CONECT    9   10   10   14
CONECT   10   11   20
CONECT   11   12   12   21
CONECT   12   13
CONECT   13   14   14   22
CONECT   14   23
END
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SMILES for HMDB0253351 (6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one)

CC1SC(=O)NN=C1C1=CC=NC=C1
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INCHI for HMDB0253351 (6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one)

InChI=1S/C9H9N3OS/c1-6-8(11-12-9(13)14-6)7-2-4-10-5-3-7/h2-6H,1H3,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6-Methyl-5-(pyridy-4-yl)-3H,6H-1,3,4-thiadiazin-2-oneMeSH
Chemical FormulaC9H9N3OS
Average Molecular Weight207.25
Monoisotopic Molecular Weight207.046633096
IUPAC Name6-methyl-5-(pyridin-4-yl)-3,6-dihydro-2H-1,3,4-thiadiazin-2-one
Traditional Name6-methyl-5-(pyridin-4-yl)-3,6-dihydro-1,3,4-thiadiazin-2-one
CAS Registry NumberNot Available
SMILES
CC1SC(=O)NN=C1C1=CC=NC=C1
InChI Identifier
InChI=1S/C9H9N3OS/c1-6-8(11-12-9(13)14-6)7-2-4-10-5-3-7/h2-6H,1H3,(H,12,13)
InChI KeyPXZLHVGFLSUUIW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Carbonic acid derivative
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.21ALOGPS
logP1.07ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)11.36ChemAxon
pKa (Strongest Basic)4.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.35 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.23 m³·mol⁻¹ChemAxon
Polarizability20.27 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+141.02630932474
DeepCCS[M-H]-138.39930932474
DeepCCS[M-2H]-174.21930932474
DeepCCS[M+Na]+149.75830932474
AllCCS[M+H]+144.332859911
AllCCS[M+H-H2O]+140.032859911
AllCCS[M+NH4]+148.232859911
AllCCS[M+Na]+149.432859911
AllCCS[M-H]-145.232859911
AllCCS[M+Na-2H]-145.532859911
AllCCS[M+HCOO]-145.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-oneCC1SC(=O)NN=C1C1=CC=NC=C12908.8Standard polar33892256
6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-oneCC1SC(=O)NN=C1C1=CC=NC=C11712.6Standard non polar33892256
6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-oneCC1SC(=O)NN=C1C1=CC=NC=C12142.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one,1TMS,isomer #1CC1SC(=O)N([Si](C)(C)C)N=C1C1=CC=NC=C11889.7Semi standard non polar33892256
6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one,1TMS,isomer #1CC1SC(=O)N([Si](C)(C)C)N=C1C1=CC=NC=C11907.5Standard non polar33892256
6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one,1TMS,isomer #1CC1SC(=O)N([Si](C)(C)C)N=C1C1=CC=NC=C13191.6Standard polar33892256
6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one,1TBDMS,isomer #1CC1SC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=NC=C12150.2Semi standard non polar33892256
6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one,1TBDMS,isomer #1CC1SC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=NC=C12130.3Standard non polar33892256
6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one,1TBDMS,isomer #1CC1SC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=NC=C13309.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ldm-2910000000-0a23c2a28c2a15b4f10a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one 10V, Positive-QTOFsplash10-0a4i-0090000000-547daf1124c61fd69ab42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one 20V, Positive-QTOFsplash10-0a4i-0790000000-d7f4f58b77ee066113a52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one 40V, Positive-QTOFsplash10-014l-5900000000-07cbfd053982f36581d22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one 10V, Negative-QTOFsplash10-0a4i-0090000000-2d4abbd336cc634ce9172021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one 20V, Negative-QTOFsplash10-0a4l-9000000000-4823d2071c538b7a783c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-pyridin-4-yl-3,6-dihydro-1,3,4-thiadiazin-2-one 40V, Negative-QTOFsplash10-0006-6900000000-246b6b66e630d291d8982021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID115017
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129941
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]