Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:45:41 UTC

Update Date

2021-09-26 22:52:28 UTC

HMDB ID

HMDB0244614

Secondary Accession Numbers

None

Metabolite Identification

Common Name

S-(2-(N,N-Diisopropylamino)ethyl)isothiourea

Description

S-(2-(N,N-Diisopropylamino)ethyl)isothiourea, also known as DINOR, belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl). Based on a literature review a small amount of articles have been published on S-(2-(N,N-Diisopropylamino)ethyl)isothiourea. This compound has been identified in human blood as reported by (PMID: 31557052 ). S-(2-(n,n-diisopropylamino)ethyl)isothiourea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically S-(2-(N,N-Diisopropylamino)ethyl)isothiourea 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

HMDB0244614
     RDKit          3D
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea
 34 33  0  0  0  0  0  0  0  0999 V2000
   -1.5484   -2.0347    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   -1.0043    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -1.1877    2.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    0.3254    0.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704    1.1613   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    1.4859    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    0.0324    1.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -0.5527   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872   -1.6961   -0.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698    0.3786   -1.1163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    0.5298   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446   -0.0314   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221    1.9979   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -2.9651    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -2.3289   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -1.7436    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -1.3467    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -0.2415    2.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588   -1.9299    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -1.6589    2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    0.7476   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    2.1300   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    2.0571    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749    2.1731    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907   -2.4547    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635    0.5248   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.8980   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    0.0543   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209    0.7788   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -0.7190   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -0.5551   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948    2.4588   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611    2.5659    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    2.1507   -0.7582 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
  4 11  1  0
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
M  END

HMDB0244614
     RDKit          3D
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea
 34 33  0  0  0  0  0  0  0  0999 V2000
   -1.5484   -2.0347    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   -1.0043    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -1.1877    2.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    0.3254    0.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704    1.1613   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    1.4859    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    0.0324    1.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -0.5527   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872   -1.6961   -0.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698    0.3786   -1.1163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    0.5298   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446   -0.0314   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221    1.9979   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -2.9651    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -2.3289   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -1.7436    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -1.3467    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -0.2415    2.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588   -1.9299    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -1.6589    2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    0.7476   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    2.1300   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    2.0571    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749    2.1731    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907   -2.4547    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635    0.5248   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.8980   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    0.0543   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209    0.7788   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -0.7190   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -0.5551   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948    2.4588   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611    2.5659    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    2.1507   -0.7582 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
  4 11  1  0
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       8.470  -6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160  -8.002   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.160  -5.335   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       2.310  -4.001   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000  -2.667   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    4   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0244614
HETATM    1  C1  UNL     1      -1.548  -2.035   0.374  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.461  -1.004   0.732  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.326  -1.188   2.263  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.785   0.325   0.409  1.00  0.00           N  
HETATM    5  C4  UNL     1       0.270   1.161  -0.119  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.380   1.486   0.811  1.00  0.00           C  
HETATM    7  S1  UNL     1       2.352   0.032   1.301  1.00  0.00           S  
HETATM    8  C6  UNL     1       3.355  -0.553  -0.047  1.00  0.00           C  
HETATM    9  N2  UNL     1       3.887  -1.696  -0.152  1.00  0.00           N  
HETATM   10  N3  UNL     1       3.570   0.379  -1.116  1.00  0.00           N  
HETATM   11  C7  UNL     1      -1.908   0.530  -0.477  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.645  -0.031  -1.855  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.222   1.998  -0.608  1.00  0.00           C  
HETATM   14  H1  UNL     1      -1.261  -2.965   0.949  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.529  -2.329  -0.667  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.541  -1.744   0.792  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.447  -1.347   0.217  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.241  -0.242   2.784  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.459  -1.930   2.456  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.260  -1.659   2.686  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.685   0.748  -1.070  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.191   2.130  -0.403  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.039   2.057   1.709  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.075   2.173   0.278  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.791  -2.455   0.570  1.00  0.00           H  
HETATM   26  H13 UNL     1       4.564   0.525  -1.402  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.861   0.898  -1.608  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.841   0.054  -0.089  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.721   0.779  -2.634  1.00  0.00           H  
HETATM   30  H17 UNL     1      -2.472  -0.719  -2.133  1.00  0.00           H  
HETATM   31  H18 UNL     1      -0.690  -0.555  -1.956  1.00  0.00           H  
HETATM   32  H19 UNL     1      -1.795   2.459  -1.537  1.00  0.00           H  
HETATM   33  H20 UNL     1      -1.961   2.566   0.301  1.00  0.00           H  
HETATM   34  H21 UNL     1      -3.336   2.151  -0.758  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   19   20
CONECT    4    5   11
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8
CONECT    8    9    9   10
CONECT    9   25
CONECT   10   26   27
CONECT   11   12   13   28
CONECT   12   29   30   31
CONECT   13   32   33   34
END

HMDB0244614
     RDKit          3D
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea
 34 33  0  0  0  0  0  0  0  0999 V2000
   -1.5484   -2.0347    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609   -1.0043    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -1.1877    2.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    0.3254    0.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704    1.1613   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    1.4859    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    0.0324    1.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -0.5527   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872   -1.6961   -0.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698    0.3786   -1.1163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    0.5298   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446   -0.0314   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221    1.9979   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -2.9651    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -2.3289   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -1.7436    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -1.3467    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -0.2415    2.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588   -1.9299    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -1.6589    2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    0.7476   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    2.1300   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    2.0571    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749    2.1731    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907   -2.4547    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635    0.5248   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.8980   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    0.0543   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209    0.7788   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -0.7190   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -0.5551   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948    2.4588   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611    2.5659    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    2.1507   -0.7582 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
  4 11  1  0
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[2-(Carbamimidoylsulphanyl)ethyl]bis(propan-2-yl)amine	HMDB
DINOR	HMDB

Chemical Formula

C₉H₂₁N₃S

Average Molecular Weight

203.35

Monoisotopic Molecular Weight

203.145618862

IUPAC Name

[2-(carbamimidoylsulfanyl)ethyl]bis(propan-2-yl)amine

Traditional Name

[2-(carbamimidoylsulfanyl)ethyl]diisopropylamine

CAS Registry Number

Not Available

SMILES

CC(C)N(CCSC(N)=N)C(C)C

InChI Identifier

InChI=1S/C9H21N3S/c1-7(2)12(8(3)4)5-6-13-9(10)11/h7-8H,5-6H2,1-4H3,(H3,10,11)

InChI Key

LZIAMMQBHJIZAG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Isothioureas

Sub Class

Not Available

Direct Parent

Isothioureas

Alternative Parents

Substituents

Tertiary aliphatic amine
Tertiary amine
Isothiourea
Sulfenyl compound
Carboximidamide
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Imine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	1.13	ALOGPS
logP	1.72	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	10.6	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.11 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	71.54 m³·mol⁻¹	ChemAxon
Polarizability	24.16 Å³	ChemAxon
Number of Rings	0	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]+	149.086	30932474
DeepCCS	[M-H]-	146.665	30932474
DeepCCS	[M-2H]-	182.198	30932474
DeepCCS	[M+Na]+	157.378	30932474
AllCCS	[M+H]+	148.1	32859911
AllCCS	[M+H-H2O]+	144.8	32859911
AllCCS	[M+NH4]+	151.2	32859911
AllCCS	[M+Na]+	152.1	32859911
AllCCS	[M-H]-	148.6	32859911
AllCCS	[M+Na-2H]-	150.5	32859911
AllCCS	[M+HCOO]-	152.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea	CC(C)N(CCSC(N)=N)C(C)C	2656.2	Standard polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea	CC(C)N(CCSC(N)=N)C(C)C	1570.2	Standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea	CC(C)N(CCSC(N)=N)C(C)C	1711.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,1TMS,isomer #1	CC(C)N(CCSC(=N)N[Si](C)(C)C)C(C)C	1877.1	Semi standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,1TMS,isomer #1	CC(C)N(CCSC(=N)N[Si](C)(C)C)C(C)C	1695.4	Standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,1TMS,isomer #1	CC(C)N(CCSC(=N)N[Si](C)(C)C)C(C)C	2762.5	Standard polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,1TMS,isomer #2	CC(C)N(CCSC(N)=N[Si](C)(C)C)C(C)C	1824.7	Semi standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,1TMS,isomer #2	CC(C)N(CCSC(N)=N[Si](C)(C)C)C(C)C	1622.9	Standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,1TMS,isomer #2	CC(C)N(CCSC(N)=N[Si](C)(C)C)C(C)C	2744.2	Standard polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,2TMS,isomer #1	CC(C)N(CCSC(=N[Si](C)(C)C)N[Si](C)(C)C)C(C)C	1913.4	Semi standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,2TMS,isomer #1	CC(C)N(CCSC(=N[Si](C)(C)C)N[Si](C)(C)C)C(C)C	1671.7	Standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,2TMS,isomer #1	CC(C)N(CCSC(=N[Si](C)(C)C)N[Si](C)(C)C)C(C)C	2406.5	Standard polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,2TMS,isomer #2	CC(C)N(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(C)C	1930.7	Semi standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,2TMS,isomer #2	CC(C)N(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(C)C	1888.1	Standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,2TMS,isomer #2	CC(C)N(CCSC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(C)C	2398.8	Standard polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,3TMS,isomer #1	CC(C)N(CCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C	2008.0	Semi standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,3TMS,isomer #1	CC(C)N(CCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C	1821.3	Standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,3TMS,isomer #1	CC(C)N(CCSC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C	2098.3	Standard polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,1TBDMS,isomer #1	CC(C)N(CCSC(=N)N[Si](C)(C)C(C)(C)C)C(C)C	2108.8	Semi standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,1TBDMS,isomer #1	CC(C)N(CCSC(=N)N[Si](C)(C)C(C)(C)C)C(C)C	1900.8	Standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,1TBDMS,isomer #1	CC(C)N(CCSC(=N)N[Si](C)(C)C(C)(C)C)C(C)C	2675.1	Standard polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,1TBDMS,isomer #2	CC(C)N(CCSC(N)=N[Si](C)(C)C(C)(C)C)C(C)C	2074.1	Semi standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,1TBDMS,isomer #2	CC(C)N(CCSC(N)=N[Si](C)(C)C(C)(C)C)C(C)C	1779.2	Standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,1TBDMS,isomer #2	CC(C)N(CCSC(N)=N[Si](C)(C)C(C)(C)C)C(C)C	2783.8	Standard polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,2TBDMS,isomer #1	CC(C)N(CCSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(C)C	2365.1	Semi standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,2TBDMS,isomer #1	CC(C)N(CCSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(C)C	2025.3	Standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,2TBDMS,isomer #1	CC(C)N(CCSC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(C)C	2472.9	Standard polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,2TBDMS,isomer #2	CC(C)N(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2348.3	Semi standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,2TBDMS,isomer #2	CC(C)N(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2251.5	Standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,2TBDMS,isomer #2	CC(C)N(CCSC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2511.6	Standard polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,3TBDMS,isomer #1	CC(C)N(CCSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2646.9	Semi standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,3TBDMS,isomer #1	CC(C)N(CCSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2300.1	Standard non polar	33892256
S-(2-(N,N-Diisopropylamino)ethyl)isothiourea,3TBDMS,isomer #1	CC(C)N(CCSC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C	2377.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - S-(2-(N,N-Diisopropylamino)ethyl)isothiourea GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9700000000-d7b83a166df6c84a4e0a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(2-(N,N-Diisopropylamino)ethyl)isothiourea 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 - S-(2-(N,N-Diisopropylamino)ethyl)isothiourea 10V, Positive-QTOF	splash10-0ufr-2960000000-2f69c075441a75092ad1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-(N,N-Diisopropylamino)ethyl)isothiourea 20V, Positive-QTOF	splash10-004r-9700000000-a18cf514c67c4c1e0bd9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-(N,N-Diisopropylamino)ethyl)isothiourea 40V, Positive-QTOF	splash10-056u-9100000000-65e9e85c44943f8ca77e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-(N,N-Diisopropylamino)ethyl)isothiourea 10V, Negative-QTOF	splash10-0udi-9180000000-0af1f573c6b5028e05af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-(N,N-Diisopropylamino)ethyl)isothiourea 20V, Negative-QTOF	splash10-0a4i-9100000000-a93b34a6298d88c9209b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-(N,N-Diisopropylamino)ethyl)isothiourea 40V, Negative-QTOF	splash10-0a4i-9000000000-f285c8f7842d9ede30ab	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

116967

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132460

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 S-(2-(N,N-Diisopropylamino)ethyl)isothiourea (HMDB0244614)

MOL for HMDB0244614 (S-(2-(N,N-Diisopropylamino)ethyl)isothiourea)

3D MOL for HMDB0244614 (S-(2-(N,N-Diisopropylamino)ethyl)isothiourea)

3D SDF for HMDB0244614 (S-(2-(N,N-Diisopropylamino)ethyl)isothiourea)

3D-SDF for HMDB0244614 (S-(2-(N,N-Diisopropylamino)ethyl)isothiourea)

PDB for HMDB0244614 (S-(2-(N,N-Diisopropylamino)ethyl)isothiourea)

3D PDB for HMDB0244614 (S-(2-(N,N-Diisopropylamino)ethyl)isothiourea)

SMILES for HMDB0244614 (S-(2-(N,N-Diisopropylamino)ethyl)isothiourea)

INCHI for HMDB0244614 (S-(2-(N,N-Diisopropylamino)ethyl)isothiourea)

Structure for HMDB0244614 (S-(2-(N,N-Diisopropylamino)ethyl)isothiourea)

3D Structure for HMDB0244614 (S-(2-(N,N-Diisopropylamino)ethyl)isothiourea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra