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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:52:00 UTC

Update Date

2021-09-26 23:01:04 UTC

HMDB ID

HMDB0249921

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline

Description

2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline, also known as N,N-dimethyl-2-(2-amino-4-(18F)fluorophenylthio)benzylamine or dafptb CPD, belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. Based on a literature review very few articles have been published on 2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[[2-[(dimethylamino)methyl]phenyl]thio]-5-fluoroaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline 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

HMDB0249921
     RDKit          3D
2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline
 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.1038    1.2159    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721    0.8632   -0.1593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    2.0409   -0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    0.3257   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957   -0.9340   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -1.6546    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -2.8560    1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749   -3.3719    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506   -2.6921    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027   -1.4779   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -0.7425   -1.6669 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    0.3063   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699    1.6394   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413    2.4472   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    1.9128    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    2.6505    0.7354 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    0.5768    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092   -0.2577   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -1.6544   -0.7041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989    2.3402    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275    0.8845    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512    0.8341    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527    2.7794   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641    2.4523   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    1.7293   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747    0.2793   -1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    1.0958   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -1.2782    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -3.3905    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934   -4.3180    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -3.1370   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252    2.0959   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    3.5046   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1888    0.1313    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588   -2.0645   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   -2.2760    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  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
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 10  5  1  0
 18 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 19 35  1  0
 19 36  1  0
M  END


  Mrv1652309112108522D          

 19 20  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.1434   -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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    0.7145   -1.2375    0.0000 S   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
    0.0000    0.0000    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    1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   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
  4  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
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249921

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CC1=CC=CC=C1SC1=C(N)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17FN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3

> <INCHI_KEY>
ODXYYPIOITXURW-UHFFFAOYSA-N

> <FORMULA>
C15H17FN2S

> <MOLECULAR_WEIGHT>
276.37

> <EXACT_MASS>
276.109647892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.03488043344923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[(dimethylamino)methyl]phenyl}sulfanyl)-5-fluoroaniline

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.417168029

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.15371476977199

> <JCHEM_POLAR_SURFACE_AREA>
29.259999999999998

> <JCHEM_REFRACTIVITY>
82.20160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(dimethylamino)methyl]phenyl}sulfanyl)-5-fluoroaniline

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249921
     RDKit          3D
2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline
 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.1038    1.2159    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721    0.8632   -0.1593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    2.0409   -0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    0.3257   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957   -0.9340   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -1.6546    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -2.8560    1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749   -3.3719    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506   -2.6921    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027   -1.4779   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -0.7425   -1.6669 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    0.3063   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699    1.6394   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413    2.4472   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    1.9128    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    2.6505    0.7354 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    0.5768    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092   -0.2577   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -1.6544   -0.7041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989    2.3402    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275    0.8845    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512    0.8341    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527    2.7794   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641    2.4523   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    1.7293   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747    0.2793   -1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    1.0958   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -1.2782    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -3.3905    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934   -4.3180    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -3.1370   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252    2.0959   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    3.5046   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1888    0.1313    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588   -2.0645   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   -2.2760    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  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
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 10  5  1  0
 18 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 19 35  1  0
 19 36  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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.335  -0.000   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  F   UNK     0       1.334   3.850   0.000  0.00  0.00           F+0
HETATM   19  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
CONECT   19   13                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0249921
HETATM    1  C1  UNL     1      -3.104   1.216   1.235  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.072   0.863  -0.159  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.355   2.041  -0.961  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.835   0.326  -0.618  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.396  -0.934  -0.029  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.098  -1.655   0.925  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.655  -2.856   1.456  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.475  -3.372   1.033  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.251  -2.692   0.091  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.203  -1.478  -0.442  1.00  0.00           C  
HETATM   11  S1  UNL     1       0.858  -0.743  -1.667  1.00  0.00           S  
HETATM   12  C10 UNL     1       2.097   0.306  -0.953  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.870   1.639  -0.809  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.841   2.447  -0.242  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.028   1.913   0.174  1.00  0.00           C  
HETATM   16  F1  UNL     1       5.017   2.651   0.735  1.00  0.00           F  
HETATM   17  C14 UNL     1       4.251   0.577   0.026  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.309  -0.258  -0.532  1.00  0.00           C  
HETATM   19  N2  UNL     1       3.505  -1.654  -0.704  1.00  0.00           N  
HETATM   20  H1  UNL     1      -3.199   2.340   1.368  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.228   0.884   1.818  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.051   0.834   1.662  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.553   2.779  -0.740  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.364   2.452  -0.769  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.259   1.729  -2.039  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.875   0.279  -1.727  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.055   1.096  -0.379  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.037  -1.278   1.276  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.240  -3.391   2.206  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.093  -4.318   1.429  1.00  0.00           H  
HETATM   31  H12 UNL     1       1.188  -3.137  -0.223  1.00  0.00           H  
HETATM   32  H13 UNL     1       0.925   2.096  -1.142  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.664   3.505  -0.126  1.00  0.00           H  
HETATM   34  H15 UNL     1       5.189   0.131   0.350  1.00  0.00           H  
HETATM   35  H16 UNL     1       3.559  -2.064  -1.671  1.00  0.00           H  
HETATM   36  H17 UNL     1       3.595  -2.276   0.147  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4
CONECT    3   23   24   25
CONECT    4    5   26   27
CONECT    5    6    6   10
CONECT    6    7   28
CONECT    7    8    8   29
CONECT    8    9   30
CONECT    9   10   10   31
CONECT   10   11
CONECT   11   12
CONECT   12   13   13   18
CONECT   13   14   32
CONECT   14   15   15   33
CONECT   15   16   17
CONECT   17   18   18   34
CONECT   18   19
CONECT   19   35   36
END

HMDB0249921
     RDKit          3D
2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline
 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.1038    1.2159    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721    0.8632   -0.1593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553    2.0409   -0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    0.3257   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957   -0.9340   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -1.6546    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -2.8560    1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749   -3.3719    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506   -2.6921    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027   -1.4779   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -0.7425   -1.6669 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    0.3063   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699    1.6394   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413    2.4472   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283    1.9128    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    2.6505    0.7354 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    0.5768    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092   -0.2577   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -1.6544   -0.7041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989    2.3402    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275    0.8845    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512    0.8341    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527    2.7794   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641    2.4523   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    1.7293   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747    0.2793   -1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    1.0958   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -1.2782    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -3.3905    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934   -4.3180    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -3.1370   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252    2.0959   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    3.5046   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1888    0.1313    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588   -2.0645   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   -2.2760    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  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
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 10  5  1  0
 18 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 19 35  1  0
 19 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DAFPTB CPD	MeSH
N,N-Dimethyl-2-(2-amino-4-(18F)fluorophenylthio)benzylamine	MeSH
N,N-Dimethyl-2-(2-amino-4-fluorophenylthio)benzylamine	MeSH

Chemical Formula

C₁₅H₁₇FN₂S

Average Molecular Weight

276.37

Monoisotopic Molecular Weight

276.109647892

IUPAC Name

2-({2-[(dimethylamino)methyl]phenyl}sulfanyl)-5-fluoroaniline

Traditional Name

2-({2-[(dimethylamino)methyl]phenyl}sulfanyl)-5-fluoroaniline

CAS Registry Number

Not Available

SMILES

CN(C)CC1=CC=CC=C1SC1=C(N)C=C(F)C=C1

InChI Identifier

InChI=1S/C15H17FN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3

InChI Key

ODXYYPIOITXURW-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Diarylthioethers

Alternative Parents

Substituents

Diarylthioether
Benzylamine
Phenylmethylamine
Thiophenol ether
Aniline or substituted anilines
Fluorobenzene
Halobenzene
Aralkylamine
Monocyclic benzene moiety
Aryl halide
Benzenoid
Aryl fluoride
Tertiary aliphatic amine
Tertiary amine
Sulfenyl compound
Hydrocarbon derivative
Primary amine
Organopnictogen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Amine
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.4	ALOGPS
logP	3.42	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	8.15	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.26 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	82.2 m³·mol⁻¹	ChemAxon
Polarizability	29.03 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
DeepCCS	[M+H]+	165.551	30932474
DeepCCS	[M-H]-	163.193	30932474
DeepCCS	[M-2H]-	196.08	30932474
DeepCCS	[M+Na]+	171.644	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline	CN(C)CC1=CC=CC=C1SC1=C(N)C=C(F)C=C1	3332.1	Standard polar	33892256
2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline	CN(C)CC1=CC=CC=C1SC1=C(N)C=C(F)C=C1	2197.1	Standard non polar	33892256
2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline	CN(C)CC1=CC=CC=C1SC1=C(N)C=C(F)C=C1	2089.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline,1TMS,isomer #1	CN(C)CC1=CC=CC=C1SC1=CC=C(F)C=C1N[Si](C)(C)C	2303.8	Semi standard non polar	33892256
2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline,1TMS,isomer #1	CN(C)CC1=CC=CC=C1SC1=CC=C(F)C=C1N[Si](C)(C)C	2058.5	Standard non polar	33892256
2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline,1TMS,isomer #1	CN(C)CC1=CC=CC=C1SC1=CC=C(F)C=C1N[Si](C)(C)C	2563.6	Standard polar	33892256
2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline,2TMS,isomer #1	CN(C)CC1=CC=CC=C1SC1=CC=C(F)C=C1N([Si](C)(C)C)[Si](C)(C)C	2278.1	Semi standard non polar	33892256
2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline,2TMS,isomer #1	CN(C)CC1=CC=CC=C1SC1=CC=C(F)C=C1N([Si](C)(C)C)[Si](C)(C)C	2172.2	Standard non polar	33892256
2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline,2TMS,isomer #1	CN(C)CC1=CC=CC=C1SC1=CC=C(F)C=C1N([Si](C)(C)C)[Si](C)(C)C	2422.0	Standard polar	33892256
2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline,1TBDMS,isomer #1	CN(C)CC1=CC=CC=C1SC1=CC=C(F)C=C1N[Si](C)(C)C(C)(C)C	2492.4	Semi standard non polar	33892256
2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline,1TBDMS,isomer #1	CN(C)CC1=CC=CC=C1SC1=CC=C(F)C=C1N[Si](C)(C)C(C)(C)C	2261.6	Standard non polar	33892256
2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline,1TBDMS,isomer #1	CN(C)CC1=CC=CC=C1SC1=CC=C(F)C=C1N[Si](C)(C)C(C)(C)C	2711.0	Standard polar	33892256
2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline,2TBDMS,isomer #1	CN(C)CC1=CC=CC=C1SC1=CC=C(F)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2691.1	Semi standard non polar	33892256
2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline,2TBDMS,isomer #1	CN(C)CC1=CC=CC=C1SC1=CC=C(F)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2532.1	Standard non polar	33892256
2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline,2TBDMS,isomer #1	CN(C)CC1=CC=CC=C1SC1=CC=C(F)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2649.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-2590000000-a1c88e1df27d1ad6ec5a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline 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 - 2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline 10V, Positive-QTOF	splash10-004i-0090000000-6c7b05fccc12b8c9173b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline 20V, Positive-QTOF	splash10-003r-3390000000-38d3203fe22cdbef6ae0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline 40V, Positive-QTOF	splash10-006x-8910000000-6000f36487461710aaf7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline 10V, Negative-QTOF	splash10-004i-0090000000-7b0ec4c9394ac4e7a2d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline 20V, Negative-QTOF	splash10-002f-0930000000-6863a2ad01f081411e99	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline 40V, Negative-QTOF	splash10-01bc-2900000000-1f64fc42799ac2a39f1f	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

8440960

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10265481

PDB ID

Not Available

ChEBI ID

125631

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 2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline (HMDB0249921)

MOL for HMDB0249921 (2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline)

3D MOL for HMDB0249921 (2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline)

3D SDF for HMDB0249921 (2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline)

3D-SDF for HMDB0249921 (2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline)

PDB for HMDB0249921 (2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline)

3D PDB for HMDB0249921 (2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline)

SMILES for HMDB0249921 (2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline)

INCHI for HMDB0249921 (2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline)

Structure for HMDB0249921 (2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline)

3D Structure for HMDB0249921 (2-[[2-[(Dimethylamino)methyl]phenyl]thio]-5-fluoroaniline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra