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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:58:24 UTC

Update Date

2022-11-23 21:48:33 UTC

HMDB ID

HMDB0249461

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Buthidazole

Description

Buthidazole belongs to the class of organic compounds known as 1,3,4-thiadiazol-2-ylureas. These are aromatic compounds containing a 1,3,4-thiadiazole ring, which is substituted at the 2-position with urea. Based on a literature review a small amount of articles have been published on Buthidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Buthidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Buthidazole 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

HMDB0249461
     RDKit          3D
BUTHIDAZOLE
 33 34  0  0  0  0  0  0  0  0999 V2000
   -5.2654   -1.6229    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005   -0.7914    0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    0.6531   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674    0.9633    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    2.2753    0.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -0.0095    0.2786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -0.0065    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -0.2174   -1.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376   -0.1860   -1.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    0.0604   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    0.1532   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    1.4739   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034   -0.9115   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.0203    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227    0.2557    1.0290 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.1990    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819   -2.3709   -0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763   -2.6724   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0131   -1.3401   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446   -1.5206    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    0.8338   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533    1.1814    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    0.6548    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    2.7861    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344    2.1501    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    1.3619   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    1.8450   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2947   -0.8391   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -0.7486   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095   -1.9293   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804   -0.7703    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    0.9182    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -0.4104    1.9919 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  1  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  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
  6 16  1  0
 16 17  2  0
 16  2  1  0
 15  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
M  END

  Mrv1652309112105582D          

 17 18  0  0  0  0            999 V2000
    1.2564    0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -2.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -4.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -3.7268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -2.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -3.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -3.9818    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249461

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CC(O)N(C1=O)C1=NN=C(S1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N4O2S/c1-10(2,3)7-11-12-8(17-7)14-6(15)5-13(4)9(14)16/h6,15H,5H2,1-4H3

> <INCHI_KEY>
SWMGXKSQWDSBKV-UHFFFAOYSA-N

> <FORMULA>
C10H16N4O2S

> <MOLECULAR_WEIGHT>
256.32

> <EXACT_MASS>
256.099396945

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.50077694460886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-1-methylimidazolidin-2-one

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
1.0349772106666664

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.694034331970073

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4045365917400513

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
64.5155

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
buthidazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249461
     RDKit          3D
BUTHIDAZOLE
 33 34  0  0  0  0  0  0  0  0999 V2000
   -5.2654   -1.6229    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005   -0.7914    0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    0.6531   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674    0.9633    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    2.2753    0.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -0.0095    0.2786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -0.0065    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -0.2174   -1.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376   -0.1860   -1.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    0.0604   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    0.1532   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    1.4739   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034   -0.9115   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.0203    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227    0.2557    1.0290 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.1990    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819   -2.3709   -0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763   -2.6724   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0131   -1.3401   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446   -1.5206    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    0.8338   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533    1.1814    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    0.6548    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    2.7861    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344    2.1501    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    1.3619   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    1.8450   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2947   -0.8391   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -0.7486   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095   -1.9293   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804   -0.7703    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    0.9182    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -0.4104    1.9919 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  1  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  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
  6 16  1  0
 16 17  2  0
 16  2  1  0
 15  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
M  END

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       2.345   1.204   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.345  -0.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.805  -0.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.885  -0.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.345  -1.876   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.591  -2.782   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       3.115  -4.246   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.575  -4.246   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       1.099  -2.782   0.000  0.00  0.00           S+0
HETATM   10  N   UNK     0       0.670  -5.492   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.146  -6.957   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.100  -7.862   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.346  -6.957   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.870  -5.492   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.775  -4.246   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.810  -7.433   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.611  -7.433   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11   14                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   11                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0249461
HETATM    1  C1  UNL     1      -5.265  -1.623   0.104  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.101  -0.791   0.007  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.047   0.653  -0.189  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.867   0.963   0.745  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.490   2.275   0.688  1.00  0.00           O  
HETATM    6  N2  UNL     1      -1.934  -0.009   0.279  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.534  -0.007   0.003  1.00  0.00           C  
HETATM    8  N3  UNL     1       0.083  -0.217  -1.155  1.00  0.00           N  
HETATM    9  N4  UNL     1       1.338  -0.186  -1.234  1.00  0.00           N  
HETATM   10  C5  UNL     1       2.065   0.060  -0.147  1.00  0.00           C  
HETATM   11  C6  UNL     1       3.563   0.153  -0.023  1.00  0.00           C  
HETATM   12  C7  UNL     1       4.067   1.474  -0.554  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.203  -0.912  -0.926  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.949  -0.020   1.386  1.00  0.00           C  
HETATM   15  S1  UNL     1       0.823   0.256   1.029  1.00  0.00           S  
HETATM   16  C10 UNL     1      -2.741  -1.199   0.073  1.00  0.00           C  
HETATM   17  O2  UNL     1      -2.282  -2.371  -0.024  1.00  0.00           O  
HETATM   18  H1  UNL     1      -4.976  -2.672  -0.095  1.00  0.00           H  
HETATM   19  H2  UNL     1      -6.013  -1.340  -0.644  1.00  0.00           H  
HETATM   20  H3  UNL     1      -5.745  -1.521   1.114  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.701   0.834  -1.240  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.953   1.181   0.093  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.254   0.655   1.765  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.106   2.786   1.304  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.134   2.150   0.301  1.00  0.00           H  
HETATM   26  H9  UNL     1       5.100   1.362  -1.011  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.365   1.845  -1.331  1.00  0.00           H  
HETATM   28  H11 UNL     1       5.295  -0.839  -0.809  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.896  -0.749  -1.968  1.00  0.00           H  
HETATM   30  H13 UNL     1       3.909  -1.929  -0.644  1.00  0.00           H  
HETATM   31  H14 UNL     1       4.780  -0.770   1.451  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.314   0.918   1.814  1.00  0.00           H  
HETATM   33  H16 UNL     1       3.125  -0.410   1.992  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   16
CONECT    3    4   21   22
CONECT    4    5    6   23
CONECT    5   24
CONECT    6    7   16
CONECT    7    8    8   15
CONECT    8    9
CONECT    9   10   10
CONECT   10   11   15
CONECT   11   12   13   14
CONECT   12   25   26   27
CONECT   13   28   29   30
CONECT   14   31   32   33
CONECT   16   17   17
END

HMDB0249461
     RDKit          3D
BUTHIDAZOLE
 33 34  0  0  0  0  0  0  0  0999 V2000
   -5.2654   -1.6229    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005   -0.7914    0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    0.6531   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674    0.9633    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    2.2753    0.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -0.0095    0.2786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -0.0065    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -0.2174   -1.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376   -0.1860   -1.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    0.0604   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    0.1532   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    1.4739   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034   -0.9115   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.0203    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227    0.2557    1.0290 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.1990    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819   -2.3709   -0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763   -2.6724   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0131   -1.3401   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446   -1.5206    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    0.8338   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533    1.1814    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    0.6548    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    2.7861    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344    2.1501    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    1.3619   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    1.8450   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2947   -0.8391   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -0.7486   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095   -1.9293   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804   -0.7703    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    0.9182    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -0.4104    1.9919 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  1  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  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
  6 16  1  0
 16 17  2  0
 16  2  1  0
 15  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(5-(1,1-Dimethylethyl)-1,3,4-thiadiazol-2-yl)-4-hydroxy-1-methyl-2-imidazolidinone	HMDB

Chemical Formula

C₁₀H₁₆N₄O₂S

Average Molecular Weight

256.32

Monoisotopic Molecular Weight

256.099396945

IUPAC Name

3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-1-methylimidazolidin-2-one

Traditional Name

buthidazole

CAS Registry Number

Not Available

SMILES

CN1CC(O)N(C1=O)C1=NN=C(S1)C(C)(C)C

InChI Identifier

InChI=1S/C10H16N4O2S/c1-10(2,3)7-11-12-8(17-7)14-6(15)5-13(4)9(14)16/h6,15H,5H2,1-4H3

InChI Key

SWMGXKSQWDSBKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3,4-thiadiazol-2-ylureas. These are aromatic compounds containing a 1,3,4-thiadiazole ring, which is substituted at the 2-position with urea.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiadiazoles

Direct Parent

1,3,4-thiadiazol-2-ylureas

Alternative Parents

Substituents

1,3,4-thiadiazol-2-ylurea
Imidazolidinone
Imidazolidine
Heteroaromatic compound
Carbonic acid derivative
Urea
Azacycle
Alkanolamine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

N-acylurea (CHEBI:82234 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	0.28	ALOGPS
logP	1.03	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	-0.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.52 m³·mol⁻¹	ChemAxon
Polarizability	26.5 Å³	ChemAxon
Number of Rings	2	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]+	163.007	30932474
DeepCCS	[M-H]-	160.649	30932474
DeepCCS	[M-2H]-	193.536	30932474
DeepCCS	[M+Na]+	169.101	30932474
AllCCS	[M+H]+	154.5	32859911
AllCCS	[M+H-H2O]+	151.1	32859911
AllCCS	[M+NH4]+	157.7	32859911
AllCCS	[M+Na]+	158.6	32859911
AllCCS	[M-H]-	158.4	32859911
AllCCS	[M+Na-2H]-	158.8	32859911
AllCCS	[M+HCOO]-	159.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
BUTHIDAZOLE	CN1CC(O)N(C1=O)C1=NN=C(S1)C(C)(C)C	2754.4	Standard polar	33892256
BUTHIDAZOLE	CN1CC(O)N(C1=O)C1=NN=C(S1)C(C)(C)C	2111.9	Standard non polar	33892256
BUTHIDAZOLE	CN1CC(O)N(C1=O)C1=NN=C(S1)C(C)(C)C	2204.5	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 - Buthidazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pbc-7950000000-55b17c95eea67bc0b148	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buthidazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buthidazole GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buthidazole GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - Buthidazole 10V, Positive-QTOF	splash10-0a4i-0090000000-a662ff43942b1be039c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buthidazole 20V, Positive-QTOF	splash10-0a6u-0390000000-c2c5fa30694a887387de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buthidazole 40V, Positive-QTOF	splash10-0a5c-7900000000-081ec23d0845d0c1a3b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buthidazole 10V, Negative-QTOF	splash10-0a4i-0090000000-c82bd4dd20ab55ee40c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buthidazole 20V, Negative-QTOF	splash10-0a59-1930000000-318d1fc2d3052061320e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buthidazole 40V, Negative-QTOF	splash10-053r-6900000000-9d2b15a645215dff0bb2	2021-10-12	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

37830

KEGG Compound ID

C19112

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

41462

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 Buthidazole (HMDB0249461)

MOL for HMDB0249461 (Buthidazole)

3D MOL for HMDB0249461 (Buthidazole)

3D SDF for HMDB0249461 (Buthidazole)

3D-SDF for HMDB0249461 (Buthidazole)

PDB for HMDB0249461 (Buthidazole)

3D PDB for HMDB0249461 (Buthidazole)

SMILES for HMDB0249461 (Buthidazole)

INCHI for HMDB0249461 (Buthidazole)

Structure for HMDB0249461 (Buthidazole)

3D Structure for HMDB0249461 (Buthidazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra