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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:54:03 UTC

Update Date

2021-09-26 23:16:16 UTC

HMDB ID

HMDB0259004

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Thiobutabarbital

Description

5-(butan-2-yl)-5-ethyl-4,6-dihydroxy-2,5-dihydropyrimidine-2-thione belongs to the class of organic compounds known as thiobarbituric acid derivatives. These are organic compounds containing a 2-thioxodihydropyrimidine-4,6(1H,5H)-dione skeleton. Based on a literature review very few articles have been published on 5-(butan-2-yl)-5-ethyl-4,6-dihydroxy-2,5-dihydropyrimidine-2-thione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiobutabarbital is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiobutabarbital 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

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

HMDB0259004
     RDKit          3D
Thiobutabarbital
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.0767   -1.0867    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -0.4329   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -0.5049    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    0.2361    1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -0.0109   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    1.4428   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218    1.9824   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -0.0496    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720    0.6584    2.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -0.6947    0.6738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -1.4616   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498   -2.2897   -0.7320 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -1.4378   -1.4451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -0.7965   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221   -0.8946   -2.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -1.6571   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -0.3037    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -1.7474    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930    0.6365   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -0.9179   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   -1.5646    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    0.0439    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -0.2207    2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    1.3159    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    1.5234   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    2.1188    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    2.8271   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    2.3586   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    1.2015   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444    1.5723    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -1.8466   -2.7281 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
 15 31  1  0
M  END


  Mrv1652306031606042D          

 15 15  0  0  0  0            999 V2000
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259004

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1(CC)C(O)=NC(=S)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O2S/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
IDELNEDBPWKHGK-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O2S

> <MOLECULAR_WEIGHT>
228.31

> <EXACT_MASS>
228.093248937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.568514713971467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(butan-2-yl)-5-ethyl-4,6-dihydroxy-2,5-dihydropyrimidine-2-thione

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
3.0735537746666663

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.761840047246431

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.039468335450521

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2074844932492805

> <JCHEM_POLAR_SURFACE_AREA>
65.18

> <JCHEM_REFRACTIVITY>
62.0362

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiobutabarbital

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259004
     RDKit          3D
Thiobutabarbital
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.0767   -1.0867    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -0.4329   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -0.5049    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    0.2361    1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -0.0109   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    1.4428   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218    1.9824   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -0.0496    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720    0.6584    2.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -0.6947    0.6738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -1.4616   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498   -2.2897   -0.7320 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -1.4378   -1.4451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -0.7965   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221   -0.8946   -2.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -1.6571   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -0.3037    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -1.7474    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930    0.6365   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -0.9179   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   -1.5646    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    0.0439    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -0.2207    2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    1.3159    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    1.5234   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    2.1188    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    2.8271   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    2.3586   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    1.2015   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444    1.5723    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -1.8466   -2.7281 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
 15 31  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -0.119   6.117   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.840   3.222   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.173   3.222   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.870   4.937   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    6                                                       
CONECT    5    2   10                                                       
CONECT    6    3    4   10                                                  
CONECT    7   10   11   13                                                  
CONECT    8   10   12   14                                                  
CONECT    9   11   12   15                                                  
CONECT   10    5    6    7    8                                             
CONECT   11    7    9                                                       
CONECT   12    8    9                                                       
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0259004
HETATM    1  C1  UNL     1       3.077  -1.087   0.565  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.955  -0.433  -0.271  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.730  -0.505   0.574  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.007   0.236   1.860  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.519  -0.011  -0.117  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.289   1.443  -0.551  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.522   1.982  -1.258  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.650  -0.050   0.853  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.572   0.658   2.065  1.00  0.00           O  
HETATM   10  N1  UNL     1      -2.728  -0.695   0.674  1.00  0.00           N  
HETATM   11  C9  UNL     1      -2.964  -1.462  -0.511  1.00  0.00           C  
HETATM   12  S1  UNL     1      -4.350  -2.290  -0.732  1.00  0.00           S  
HETATM   13  N2  UNL     1      -1.919  -1.438  -1.445  1.00  0.00           N  
HETATM   14  C10 UNL     1      -0.817  -0.796  -1.297  1.00  0.00           C  
HETATM   15  O2  UNL     1       0.122  -0.895  -2.384  1.00  0.00           O  
HETATM   16  H1  UNL     1       3.693  -1.657  -0.178  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.722  -0.304   0.984  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.643  -1.747   1.331  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.293   0.636  -0.419  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.893  -0.918  -1.243  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.511  -1.565   0.858  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.090   0.044   2.122  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.465  -0.221   2.739  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.924   1.316   1.795  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.550   1.523  -1.267  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.093   2.119   0.282  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.239   2.827  -1.920  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.272   2.359  -0.548  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.947   1.202  -1.954  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.044   1.572   2.121  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.251  -1.847  -2.728  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4    5   21
CONECT    4   22   23   24
CONECT    5    6    8   14
CONECT    6    7   25   26
CONECT    7   27   28   29
CONECT    8    9   10   10
CONECT    9   30
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14
CONECT   14   15
CONECT   15   31
END

HMDB0259004
     RDKit          3D
Thiobutabarbital
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.0767   -1.0867    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -0.4329   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -0.5049    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    0.2361    1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -0.0109   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    1.4428   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218    1.9824   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -0.0496    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720    0.6584    2.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -0.6947    0.6738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -1.4616   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498   -2.2897   -0.7320 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -1.4378   -1.4451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -0.7965   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221   -0.8946   -2.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -1.6571   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -0.3037    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -1.7474    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930    0.6365   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -0.9179   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   -1.5646    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    0.0439    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -0.2207    2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    1.3159    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    1.5234   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    2.1188    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    2.8271   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    2.3586   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    1.2015   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444    1.5723    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -1.8466   -2.7281 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
 15 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆N₂O₂S

Average Molecular Weight

228.31

Monoisotopic Molecular Weight

228.093248937

IUPAC Name

5-(butan-2-yl)-5-ethyl-4,6-dihydroxy-2,5-dihydropyrimidine-2-thione

Traditional Name

thiobutabarbital

CAS Registry Number

Not Available

SMILES

CCC(C)C1(CC)C(O)=NC(=S)N=C1O

InChI Identifier

InChI=1S/C10H16N2O2S/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)

InChI Key

IDELNEDBPWKHGK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiobarbituric acid derivatives. These are organic compounds containing a 2-thioxodihydropyrimidine-4,6(1H,5H)-dione skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Thiobarbituric acid derivatives

Alternative Parents

Substituents

Thiobarbiturate
1,3-diazinane
Thiourea
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	1.9	ALOGPS
logP	3.07	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.04	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.18 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.04 m³·mol⁻¹	ChemAxon
Polarizability	23.57 Å³	ChemAxon
Number of Rings	1	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]+	155.124	30932474
DeepCCS	[M-H]-	152.766	30932474
DeepCCS	[M-2H]-	186.791	30932474
DeepCCS	[M+Na]+	162.593	30932474
AllCCS	[M+H]+	150.2	32859911
AllCCS	[M+H-H2O]+	146.5	32859911
AllCCS	[M+NH4]+	153.7	32859911
AllCCS	[M+Na]+	154.8	32859911
AllCCS	[M-H]-	152.8	32859911
AllCCS	[M+Na-2H]-	153.7	32859911
AllCCS	[M+HCOO]-	154.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thiobutabarbital	CCC(C)C1(CC)C(O)=NC(=S)N=C1O	3170.6	Standard polar	33892256
Thiobutabarbital	CCC(C)C1(CC)C(O)=NC(=S)N=C1O	1967.4	Standard non polar	33892256
Thiobutabarbital	CCC(C)C1(CC)C(O)=NC(=S)N=C1O	1943.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Thiobutabarbital GC-MS (Non-derivatized) - 70eV, Positive	splash10-06vj-9330000000-68665ed87dc82519ea7d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiobutabarbital GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiobutabarbital GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiobutabarbital GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiobutabarbital GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiobutabarbital GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	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 - Thiobutabarbital 10V, Positive-QTOF	splash10-004i-0190000000-a9834fde6c139063495c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobutabarbital 20V, Positive-QTOF	splash10-004v-3930000000-3a914bc83c321538685f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobutabarbital 40V, Positive-QTOF	splash10-0a4i-9000000000-a28eec9f5a00bfc2c5bd	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobutabarbital 10V, Negative-QTOF	splash10-005a-1940000000-c0634eb0e30f5efe9174	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobutabarbital 20V, Negative-QTOF	splash10-0a4i-9000000000-f3f7a85a2971312d4461	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiobutabarbital 40V, Negative-QTOF	splash10-0a4l-9100000000-f5e2fd933c8d42254128	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2297366

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

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 ]

Showing metabocard for Thiobutabarbital (HMDB0259004)

MOL for HMDB0259004 (Thiobutabarbital)

3D MOL for HMDB0259004 (Thiobutabarbital)

3D SDF for HMDB0259004 (Thiobutabarbital)

3D-SDF for HMDB0259004 (Thiobutabarbital)

PDB for HMDB0259004 (Thiobutabarbital)

3D PDB for HMDB0259004 (Thiobutabarbital)

SMILES for HMDB0259004 (Thiobutabarbital)

INCHI for HMDB0259004 (Thiobutabarbital)

Structure for HMDB0259004 (Thiobutabarbital)

3D Structure for HMDB0259004 (Thiobutabarbital)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra