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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2014-04-21 13:57:29 UTC

Update Date

2021-09-14 15:25:44 UTC

HMDB ID

HMDB0061719

Secondary Accession Numbers

HMDB61719

Metabolite Identification

Common Name

Dimethylthiambutene

Description

Dimethylthiambutene belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Dimethylthiambutene is a very strong basic compound (based on its pKa). In humans, dimethylthiambutene is involved in the metabolic disorder called the dimethylthiambutene action pathway.

Structure

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

HMDB0061719
     RDKit          3D
Dimethylthiambutene
 34 35  0  0  0  0  0  0  0  0999 V2000
   -2.5299   -1.4136    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -0.2779    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972   -0.7982    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773   -0.2876    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -1.1078   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -2.3739   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599   -2.8812   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -2.0851   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.6555   -0.5599 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    1.0542    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    2.1044    1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    3.2186    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    3.2063    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.6624    0.5462 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    0.6961   -0.2712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    1.2287    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281    0.1535   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895   -2.0362    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -2.0429   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -0.9936    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543    0.1218    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728   -1.8382   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -2.9440   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -3.9146   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4037   -2.3347   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    2.0618    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    4.1162    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874    4.0364    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    1.0171    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    2.3186    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872    0.8097   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.6256   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -0.1839   -2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173    0.9887   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 15 17  1  0
  9  5  1  0
 14 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 17 34  1  0
M  END

1444
  Mrv0541 02231215292D          

 17 18  0  0  1  0            999 V2000
    5.2616   -0.1133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261   -1.5002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061719

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C=C(C1=CC=CS1)C1=CC=CS1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3

> <INCHI_KEY>
CANBGVXYBPOLRR-UHFFFAOYSA-N

> <FORMULA>
C14H17NS2

> <MOLECULAR_WEIGHT>
263.421

> <EXACT_MASS>
263.080240929

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.455677096016956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4,4-bis(thiophen-2-yl)but-3-en-2-yl]dimethylamine

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.200094604666667

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.66693976131667

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
86.67060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylthiambutene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0061719
     RDKit          3D
Dimethylthiambutene
 34 35  0  0  0  0  0  0  0  0999 V2000
   -2.5299   -1.4136    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -0.2779    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972   -0.7982    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773   -0.2876    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -1.1078   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -2.3739   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599   -2.8812   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -2.0851   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.6555   -0.5599 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    1.0542    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    2.1044    1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    3.2186    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    3.2063    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.6624    0.5462 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    0.6961   -0.2712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    1.2287    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281    0.1535   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895   -2.0362    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -2.0429   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -0.9936    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543    0.1218    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728   -1.8382   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -2.9440   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -3.9146   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4037   -2.3347   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    2.0618    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    4.1162    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874    4.0364    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    1.0171    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    2.3186    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872    0.8097   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.6256   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -0.1839   -2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173    0.9887   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 15 17  1  0
  9  5  1  0
 14 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 17 34  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1444                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       9.822  -0.211   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0       5.835  -2.800   0.000  0.00  0.00           S+0
HETATM    3  N   UNK     0       4.414   2.725   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.748   1.955   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.748   0.415   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081  -0.355   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   2.725   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   4.265   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080   1.955   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415   0.415   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.081  -1.895   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.576   1.946   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.327  -2.800   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.082   2.267   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.851  -4.265   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.852   0.933   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.311  -4.265   0.000  0.00  0.00           C+0
CONECT    1   10   16                                                       
CONECT    2   11   17                                                       
CONECT    3    4    8    9                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5   10   11                                                  
CONECT    7    4                                                            
CONECT    8    3                                                            
CONECT    9    3                                                            
CONECT   10    1    6   12                                                  
CONECT   11    2    6   13                                                  
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16    1   14                                                       
CONECT   17    2   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0061719
HETATM    1  C1  UNL     1      -2.530  -1.414   0.731  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.482  -0.278   0.628  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.197  -0.798   0.168  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.977  -0.288   0.144  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.106  -1.108  -0.406  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.092  -2.374  -0.904  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.260  -2.881  -1.342  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.368  -2.085  -1.251  1.00  0.00           C  
HETATM    9  S1  UNL     1       3.753  -0.656  -0.560  1.00  0.00           S  
HETATM   10  C9  UNL     1       1.410   1.054   0.592  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.735   2.104   1.125  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.437   3.219   1.441  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.780   3.206   1.200  1.00  0.00           C  
HETATM   14  S2  UNL     1       3.036   1.662   0.546  1.00  0.00           S  
HETATM   15  N1  UNL     1      -2.079   0.696  -0.271  1.00  0.00           N  
HETATM   16  C13 UNL     1      -3.285   1.229   0.268  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.328   0.154  -1.581  1.00  0.00           C  
HETATM   18  H1  UNL     1      -2.190  -2.036   1.585  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.498  -2.043  -0.159  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.532  -0.994   0.850  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.454   0.122   1.655  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.273  -1.838  -0.239  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.132  -2.944  -0.935  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.320  -3.915  -1.763  1.00  0.00           H  
HETATM   25  H8  UNL     1       5.404  -2.335  -1.560  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.374   2.062   1.302  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.930   4.116   1.885  1.00  0.00           H  
HETATM   28  H11 UNL     1       3.487   4.036   1.403  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.330   1.017   1.361  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.304   2.319   0.109  1.00  0.00           H  
HETATM   31  H14 UNL     1      -4.187   0.810  -0.254  1.00  0.00           H  
HETATM   32  H15 UNL     1      -3.103  -0.626  -1.545  1.00  0.00           H  
HETATM   33  H16 UNL     1      -1.364  -0.184  -2.019  1.00  0.00           H  
HETATM   34  H17 UNL     1      -2.717   0.989  -2.207  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   15   21
CONECT    3    4    4   22
CONECT    4    5   10
CONECT    5    6    6    9
CONECT    6    7   23
CONECT    7    8    8   24
CONECT    8    9   25
CONECT   10   11   11   14
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   14   28
CONECT   15   16   17
CONECT   16   29   30   31
CONECT   17   32   33   34
END

HMDB0061719
     RDKit          3D
Dimethylthiambutene
 34 35  0  0  0  0  0  0  0  0999 V2000
   -2.5299   -1.4136    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -0.2779    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972   -0.7982    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773   -0.2876    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -1.1078   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -2.3739   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599   -2.8812   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -2.0851   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.6555   -0.5599 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    1.0542    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    2.1044    1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    3.2186    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    3.2063    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.6624    0.5462 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    0.6961   -0.2712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    1.2287    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281    0.1535   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895   -2.0362    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -2.0429   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -0.9936    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543    0.1218    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728   -1.8382   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -2.9440   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -3.9146   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4037   -2.3347   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    2.0618    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    4.1162    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874    4.0364    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    1.0171    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    2.3186    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872    0.8097   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.6256   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -0.1839   -2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173    0.9887   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 15 17  1  0
  9  5  1  0
 14 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 17 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Dimethylamino-1,1-bis(2-thienyl)-1-butene	ChEBI
3-Dimethylamino-1,1-di-(2'-thienyl)-1-butene	ChEBI
Dimethylthiambutenum	ChEBI
Dimetiltiambuteno	ChEBI
N,N,1-Trimethyl-3,3-di(2-thienyl)-2-propenylamine	ChEBI
N,N,1-Trimethyl-3,3-di-2-thienylallylamine	ChEBI
N,N-Dimethyl-4,4-di(2-thienyl)-3-buten-2-amine	ChEBI

Chemical Formula

C₁₄H₁₇NS₂

Average Molecular Weight

263.421

Monoisotopic Molecular Weight

263.080240929

IUPAC Name

[4,4-bis(thiophen-2-yl)but-3-en-2-yl]dimethylamine

Traditional Name

dimethylthiambutene

CAS Registry Number

Not Available

SMILES

CC(C=C(C1=CC=CS1)C1=CC=CS1)N(C)C

InChI Identifier

InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3

InChI Key

CANBGVXYBPOLRR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Thiophene
Tertiary aliphatic amine
Tertiary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

tertiary amine (CHEBI:59781 )
thiophenes (CHEBI:59781 )

Ontology

Physiological effect

Not Available

Disposition

Not Available

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Dimethylthiambutene Action Pathway (PathBank: SMP0000680)

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
Water Solubility	0.084 g/L	ALOGPS
logP	4.06	ALOGPS
logP	4.2	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	8.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	86.67 m³·mol⁻¹	ChemAxon
Polarizability	29.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	159.849	31661259
DarkChem	[M-H]-	155.792	31661259
DeepCCS	[M+H]+	158.282	30932474
DeepCCS	[M-H]-	155.924	30932474
DeepCCS	[M-2H]-	188.857	30932474
DeepCCS	[M+Na]+	164.375	30932474
AllCCS	[M+H]+	157.2	32859911
AllCCS	[M+H-H2O]+	153.4	32859911
AllCCS	[M+NH4]+	160.7	32859911
AllCCS	[M+Na]+	161.7	32859911
AllCCS	[M-H]-	163.1	32859911
AllCCS	[M+Na-2H]-	163.2	32859911
AllCCS	[M+HCOO]-	163.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimethylthiambutene	CC(C=C(C1=CC=CS1)C1=CC=CS1)N(C)C	2658.5	Standard polar	33892256
Dimethylthiambutene	CC(C=C(C1=CC=CS1)C1=CC=CS1)N(C)C	1902.7	Standard non polar	33892256
Dimethylthiambutene	CC(C=C(C1=CC=CS1)C1=CC=CS1)N(C)C	2101.7	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 - Dimethylthiambutene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0097-9350000000-fc35df79e2790a7e231c	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethylthiambutene 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 - Dimethylthiambutene 10V, Positive-QTOF	splash10-03di-0090000000-eb3699f80a2cc7e020f6	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylthiambutene 20V, Positive-QTOF	splash10-02mi-5190000000-6f656e59823f5282b85f	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylthiambutene 40V, Positive-QTOF	splash10-00e9-5930000000-7eb41adf411706603dc9	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylthiambutene 10V, Negative-QTOF	splash10-03di-1090000000-21f8a7acdb410b40d26d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylthiambutene 20V, Negative-QTOF	splash10-03di-2090000000-7cbf06b905ce5d2c4b39	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylthiambutene 40V, Negative-QTOF	splash10-0a4i-9110000000-f994489a4b0e93049dce	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylthiambutene 10V, Negative-QTOF	splash10-03di-0090000000-ffd3d21ee5fdcdcdcf3e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylthiambutene 20V, Negative-QTOF	splash10-03fr-1590000000-f66cb82b7de0a1b6236c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylthiambutene 40V, Negative-QTOF	splash10-053u-5900000000-4baede1f20694ecc671b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylthiambutene 10V, Positive-QTOF	splash10-03di-0090000000-eeb6392a367a558d5b85	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylthiambutene 20V, Positive-QTOF	splash10-03xu-0390000000-2e4f2cdbdddb1b7020a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylthiambutene 40V, Positive-QTOF	splash10-06tf-1930000000-8901e6e2748e78ede967	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Dimethylthiambutene Action Pathway		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01444

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dimethylthiambutene

METLIN ID

Not Available

PubChem Compound

10668

PDB ID

Not Available

ChEBI ID

59781

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

Not Available

Showing metabocard for Dimethylthiambutene (HMDB0061719)

MOL for HMDB0061719 (Dimethylthiambutene)

3D MOL for HMDB0061719 (Dimethylthiambutene)

3D SDF for HMDB0061719 (Dimethylthiambutene)

3D-SDF for HMDB0061719 (Dimethylthiambutene)

PDB for HMDB0061719 (Dimethylthiambutene)

3D PDB for HMDB0061719 (Dimethylthiambutene)

SMILES for HMDB0061719 (Dimethylthiambutene)

INCHI for HMDB0061719 (Dimethylthiambutene)

Structure for HMDB0061719 (Dimethylthiambutene)

3D Structure for HMDB0061719 (Dimethylthiambutene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra