Hmdb loader

Showing metabocard for Dithiobiuret (HMDB0251491)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:51:09 UTC
Update Date2021-09-26 23:03:30 UTC
HMDB IDHMDB0251491
Secondary Accession NumbersNone
Metabolite Identification
Common NameDithiobiuret
Description{[thio(carbonoimidyl)]amino}methanimidothioic acid belongs to the class of organic compounds known as thioureas. These are organic compounds containing the thiourea functional group, a derivative of urea with the general structure (R1(N)R2C(=S)(R3)R4, R1-R4=H, alkyl, aryl), obtained by replacing the carbonyl group of urea with a thiocarbonyl group. {[thio(carbonoimidyl)]amino}methanimidothioic acid is an extremely strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Dithiobiuret is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dithiobiuret 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251491 (Dithiobiuret)


  Mrv1572004191601152D          

  7  6  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251491 (Dithiobiuret)

HMDB0251491
     RDKit          3D
Dithiobiuret
 12 11  0  0  0  0  0  0  0  0999 V2000
    0.7995   -1.5772    0.8963 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -0.5313    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    0.3261    0.2214 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -0.0115   -0.7261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688    0.2884   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    1.4412   -0.5318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009   -0.8979    0.6412 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -1.9299    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    1.0116   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    0.1285   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    2.1286   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734   -0.3766    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  5  7  1  0
  1  8  1  0
  3  9  1  0
  4 10  1  0
  6 11  1  0
  7 12  1  0
M  END
Download

3D SDF for HMDB0251491 (Dithiobiuret)


  Mrv1572004191601152D          

  7  6  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251491

> <DATABASE_NAME>
hmdb

> <SMILES>
SC(=N)NC(S)=N

> <INCHI_IDENTIFIER>
InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)

> <INCHI_KEY>
JIRRNZWTWJGJCT-UHFFFAOYSA-N

> <FORMULA>
C2H5N3S2

> <MOLECULAR_WEIGHT>
135.2

> <EXACT_MASS>
134.992489521

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
12.49842338047991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[thio(carbonoimidyl)]amino}methanimidothioic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
2.351684293990536

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-0.765641099942358

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3273118847696903

> <JCHEM_PKA_STRONGEST_BASIC>
15.301030000597867

> <JCHEM_POLAR_SURFACE_AREA>
59.730000000000004

> <JCHEM_REFRACTIVITY>
55.5124

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[thio(carbonoimidyl)]amino}methanimidothioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251491 (Dithiobiuret)

HMDB0251491
     RDKit          3D
Dithiobiuret
 12 11  0  0  0  0  0  0  0  0999 V2000
    0.7995   -1.5772    0.8963 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -0.5313    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    0.3261    0.2214 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -0.0115   -0.7261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688    0.2884   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564    1.4412   -0.5318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009   -0.8979    0.6412 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -1.9299    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    1.0116   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    0.1285   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    2.1286   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734   -0.3766    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  5  7  1  0
  1  8  1  0
  3  9  1  0
  4 10  1  0
  6 11  1  0
  7 12  1  0
M  END
Download

PDB for HMDB0251491 (Dithiobiuret)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.310   4.001   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    6  S   UNK     0      -0.000   2.667   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3    5    6                                                  
CONECT    2    4    5    7                                                  
CONECT    3    1                                                            
CONECT    4    2                                                            
CONECT    5    1    2                                                       
CONECT    6    1                                                            
CONECT    7    2                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
Download

3D PDB for HMDB0251491 (Dithiobiuret)

COMPND    HMDB0251491
HETATM    1  N1  UNL     1       0.799  -1.577   0.896  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.021  -0.531   0.162  1.00  0.00           C  
HETATM    3  S1  UNL     1       2.587   0.326   0.221  1.00  0.00           S  
HETATM    4  N2  UNL     1       0.038  -0.011  -0.726  1.00  0.00           N  
HETATM    5  C2  UNL     1      -1.269   0.288  -0.269  1.00  0.00           C  
HETATM    6  N3  UNL     1      -1.756   1.441  -0.532  1.00  0.00           N  
HETATM    7  S2  UNL     1      -2.201  -0.898   0.641  1.00  0.00           S  
HETATM    8  H1  UNL     1       1.542  -1.930   1.535  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.858   1.012  -0.960  1.00  0.00           H  
HETATM   10  H3  UNL     1       0.349   0.128  -1.718  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.195   2.129  -1.068  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.773  -0.377   1.818  1.00  0.00           H  
CONECT    1    2    2    8
CONECT    2    3    4
CONECT    3    9
CONECT    4    5   10
CONECT    5    6    6    7
CONECT    6   11
CONECT    7   12
END
Download

SMILES for HMDB0251491 (Dithiobiuret)

SC(=N)NC(S)=N
Download

INCHI for HMDB0251491 (Dithiobiuret)

InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
{[thio(carbonoimidyl)]amino}methanimidothioateGenerator
2,4-DithiobiuretMeSH
Chemical FormulaC2H5N3S2
Average Molecular Weight135.2
Monoisotopic Molecular Weight134.992489521
IUPAC Name{[thio(carbonoimidyl)]amino}methanimidothioic acid
Traditional Name{[thio(carbonoimidyl)]amino}methanimidothioic acid
CAS Registry NumberNot Available
SMILES
SC(=N)NC(S)=N
InChI Identifier
InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)
InChI KeyJIRRNZWTWJGJCT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioureas. These are organic compounds containing the thiourea functional group, a derivative of urea with the general structure (R1(N)R2C(=S)(R3)R4, R1-R4=H, alkyl, aryl), obtained by replacing the carbonyl group of urea with a thiocarbonyl group.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioureas
Sub ClassNot Available
Direct ParentThioureas
Alternative Parents
Substituents
  • Thiourea
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.51ALOGPS
logP2.35ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-3.3ChemAxon
pKa (Strongest Basic)15.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area59.73 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity55.51 m³·mol⁻¹ChemAxon
Polarizability12.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+132.16930932474
DeepCCS[M-H]-129.8430932474
DeepCCS[M-2H]-166.16630932474
DeepCCS[M+Na]+141.10230932474
AllCCS[M+H]+131.332859911
AllCCS[M+H-H2O]+127.432859911
AllCCS[M+NH4]+135.032859911
AllCCS[M+Na]+136.132859911
AllCCS[M-H]-129.732859911
AllCCS[M+Na-2H]-133.932859911
AllCCS[M+HCOO]-138.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DithiobiuretSC(=N)NC(S)=N2673.5Standard polar33892256
DithiobiuretSC(=N)NC(S)=N1696.9Standard non polar33892256
DithiobiuretSC(=N)NC(S)=N2166.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dithiobiuret,1TMS,isomer #1C[Si](C)(C)SC(=N)NC(=N)S1949.9Semi standard non polar33892256
Dithiobiuret,1TMS,isomer #1C[Si](C)(C)SC(=N)NC(=N)S1572.1Standard non polar33892256
Dithiobiuret,1TMS,isomer #1C[Si](C)(C)SC(=N)NC(=N)S2926.1Standard polar33892256
Dithiobiuret,1TMS,isomer #2C[Si](C)(C)N=C(S)NC(=N)S1886.0Semi standard non polar33892256
Dithiobiuret,1TMS,isomer #2C[Si](C)(C)N=C(S)NC(=N)S1549.0Standard non polar33892256
Dithiobiuret,1TMS,isomer #2C[Si](C)(C)N=C(S)NC(=N)S2598.8Standard polar33892256
Dithiobiuret,1TMS,isomer #3C[Si](C)(C)N(C(=N)S)C(=N)S1931.4Semi standard non polar33892256
Dithiobiuret,1TMS,isomer #3C[Si](C)(C)N(C(=N)S)C(=N)S1527.8Standard non polar33892256
Dithiobiuret,1TMS,isomer #3C[Si](C)(C)N(C(=N)S)C(=N)S2647.3Standard polar33892256
Dithiobiuret,2TMS,isomer #1C[Si](C)(C)SC(=N)NC(=N)S[Si](C)(C)C2061.7Semi standard non polar33892256
Dithiobiuret,2TMS,isomer #1C[Si](C)(C)SC(=N)NC(=N)S[Si](C)(C)C1726.1Standard non polar33892256
Dithiobiuret,2TMS,isomer #1C[Si](C)(C)SC(=N)NC(=N)S[Si](C)(C)C3202.2Standard polar33892256
Dithiobiuret,2TMS,isomer #2C[Si](C)(C)N=C(NC(=N)S)S[Si](C)(C)C2013.8Semi standard non polar33892256
Dithiobiuret,2TMS,isomer #2C[Si](C)(C)N=C(NC(=N)S)S[Si](C)(C)C1591.1Standard non polar33892256
Dithiobiuret,2TMS,isomer #2C[Si](C)(C)N=C(NC(=N)S)S[Si](C)(C)C2532.7Standard polar33892256
Dithiobiuret,2TMS,isomer #3C[Si](C)(C)SC(=N)N(C(=N)S)[Si](C)(C)C1992.5Semi standard non polar33892256
Dithiobiuret,2TMS,isomer #3C[Si](C)(C)SC(=N)N(C(=N)S)[Si](C)(C)C1756.7Standard non polar33892256
Dithiobiuret,2TMS,isomer #3C[Si](C)(C)SC(=N)N(C(=N)S)[Si](C)(C)C2455.1Standard polar33892256
Dithiobiuret,2TMS,isomer #4C[Si](C)(C)N=C(S)NC(=N)S[Si](C)(C)C2004.4Semi standard non polar33892256
Dithiobiuret,2TMS,isomer #4C[Si](C)(C)N=C(S)NC(=N)S[Si](C)(C)C1672.9Standard non polar33892256
Dithiobiuret,2TMS,isomer #4C[Si](C)(C)N=C(S)NC(=N)S[Si](C)(C)C2488.5Standard polar33892256
Dithiobiuret,2TMS,isomer #5C[Si](C)(C)N=C(S)N(C(=N)S)[Si](C)(C)C1912.3Semi standard non polar33892256
Dithiobiuret,2TMS,isomer #5C[Si](C)(C)N=C(S)N(C(=N)S)[Si](C)(C)C1740.2Standard non polar33892256
Dithiobiuret,2TMS,isomer #5C[Si](C)(C)N=C(S)N(C(=N)S)[Si](C)(C)C2298.0Standard polar33892256
Dithiobiuret,2TMS,isomer #6C[Si](C)(C)N=C(S)NC(S)=N[Si](C)(C)C1836.0Semi standard non polar33892256
Dithiobiuret,2TMS,isomer #6C[Si](C)(C)N=C(S)NC(S)=N[Si](C)(C)C1595.4Standard non polar33892256
Dithiobiuret,2TMS,isomer #6C[Si](C)(C)N=C(S)NC(S)=N[Si](C)(C)C2280.0Standard polar33892256
Dithiobiuret,3TMS,isomer #1C[Si](C)(C)N=C(NC(=N)S[Si](C)(C)C)S[Si](C)(C)C1999.1Semi standard non polar33892256
Dithiobiuret,3TMS,isomer #1C[Si](C)(C)N=C(NC(=N)S[Si](C)(C)C)S[Si](C)(C)C1667.5Standard non polar33892256
Dithiobiuret,3TMS,isomer #1C[Si](C)(C)N=C(NC(=N)S[Si](C)(C)C)S[Si](C)(C)C2906.2Standard polar33892256
Dithiobiuret,3TMS,isomer #2C[Si](C)(C)SC(=N)N(C(=N)S[Si](C)(C)C)[Si](C)(C)C1973.3Semi standard non polar33892256
Dithiobiuret,3TMS,isomer #2C[Si](C)(C)SC(=N)N(C(=N)S[Si](C)(C)C)[Si](C)(C)C1868.3Standard non polar33892256
Dithiobiuret,3TMS,isomer #2C[Si](C)(C)SC(=N)N(C(=N)S[Si](C)(C)C)[Si](C)(C)C2671.4Standard polar33892256
Dithiobiuret,3TMS,isomer #3C[Si](C)(C)N=C(S[Si](C)(C)C)N(C(=N)S)[Si](C)(C)C1950.0Semi standard non polar33892256
Dithiobiuret,3TMS,isomer #3C[Si](C)(C)N=C(S[Si](C)(C)C)N(C(=N)S)[Si](C)(C)C1752.8Standard non polar33892256
Dithiobiuret,3TMS,isomer #3C[Si](C)(C)N=C(S[Si](C)(C)C)N(C(=N)S)[Si](C)(C)C2243.9Standard polar33892256
Dithiobiuret,3TMS,isomer #4C[Si](C)(C)N=C(S)NC(=N[Si](C)(C)C)S[Si](C)(C)C1950.6Semi standard non polar33892256
Dithiobiuret,3TMS,isomer #4C[Si](C)(C)N=C(S)NC(=N[Si](C)(C)C)S[Si](C)(C)C1527.4Standard non polar33892256
Dithiobiuret,3TMS,isomer #4C[Si](C)(C)N=C(S)NC(=N[Si](C)(C)C)S[Si](C)(C)C2370.2Standard polar33892256
Dithiobiuret,3TMS,isomer #5C[Si](C)(C)N=C(S)N(C(=N)S[Si](C)(C)C)[Si](C)(C)C1969.2Semi standard non polar33892256
Dithiobiuret,3TMS,isomer #5C[Si](C)(C)N=C(S)N(C(=N)S[Si](C)(C)C)[Si](C)(C)C1755.3Standard non polar33892256
Dithiobiuret,3TMS,isomer #5C[Si](C)(C)N=C(S)N(C(=N)S[Si](C)(C)C)[Si](C)(C)C2310.0Standard polar33892256
Dithiobiuret,3TMS,isomer #6C[Si](C)(C)N=C(S)N(C(S)=N[Si](C)(C)C)[Si](C)(C)C1934.2Semi standard non polar33892256
Dithiobiuret,3TMS,isomer #6C[Si](C)(C)N=C(S)N(C(S)=N[Si](C)(C)C)[Si](C)(C)C1618.9Standard non polar33892256
Dithiobiuret,3TMS,isomer #6C[Si](C)(C)N=C(S)N(C(S)=N[Si](C)(C)C)[Si](C)(C)C2227.6Standard polar33892256
Dithiobiuret,4TMS,isomer #1C[Si](C)(C)N=C(S[Si](C)(C)C)N(C(=N)S[Si](C)(C)C)[Si](C)(C)C1984.0Semi standard non polar33892256
Dithiobiuret,4TMS,isomer #1C[Si](C)(C)N=C(S[Si](C)(C)C)N(C(=N)S[Si](C)(C)C)[Si](C)(C)C1806.0Standard non polar33892256
Dithiobiuret,4TMS,isomer #1C[Si](C)(C)N=C(S[Si](C)(C)C)N(C(=N)S[Si](C)(C)C)[Si](C)(C)C2376.1Standard polar33892256
Dithiobiuret,4TMS,isomer #2C[Si](C)(C)N=C(NC(=N[Si](C)(C)C)S[Si](C)(C)C)S[Si](C)(C)C1988.1Semi standard non polar33892256
Dithiobiuret,4TMS,isomer #2C[Si](C)(C)N=C(NC(=N[Si](C)(C)C)S[Si](C)(C)C)S[Si](C)(C)C1537.5Standard non polar33892256
Dithiobiuret,4TMS,isomer #2C[Si](C)(C)N=C(NC(=N[Si](C)(C)C)S[Si](C)(C)C)S[Si](C)(C)C2691.8Standard polar33892256
Dithiobiuret,4TMS,isomer #3C[Si](C)(C)N=C(S)N(C(=N[Si](C)(C)C)S[Si](C)(C)C)[Si](C)(C)C2017.5Semi standard non polar33892256
Dithiobiuret,4TMS,isomer #3C[Si](C)(C)N=C(S)N(C(=N[Si](C)(C)C)S[Si](C)(C)C)[Si](C)(C)C1629.7Standard non polar33892256
Dithiobiuret,4TMS,isomer #3C[Si](C)(C)N=C(S)N(C(=N[Si](C)(C)C)S[Si](C)(C)C)[Si](C)(C)C2231.5Standard polar33892256
Dithiobiuret,5TMS,isomer #1C[Si](C)(C)N=C(S[Si](C)(C)C)N(C(=N[Si](C)(C)C)S[Si](C)(C)C)[Si](C)(C)C2026.0Semi standard non polar33892256
Dithiobiuret,5TMS,isomer #1C[Si](C)(C)N=C(S[Si](C)(C)C)N(C(=N[Si](C)(C)C)S[Si](C)(C)C)[Si](C)(C)C1704.5Standard non polar33892256
Dithiobiuret,5TMS,isomer #1C[Si](C)(C)N=C(S[Si](C)(C)C)N(C(=N[Si](C)(C)C)S[Si](C)(C)C)[Si](C)(C)C2098.7Standard polar33892256
Dithiobiuret,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=N)NC(=N)S2189.4Semi standard non polar33892256
Dithiobiuret,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=N)NC(=N)S1812.7Standard non polar33892256
Dithiobiuret,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=N)NC(=N)S3016.6Standard polar33892256
Dithiobiuret,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(S)NC(=N)S2077.1Semi standard non polar33892256
Dithiobiuret,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(S)NC(=N)S1739.2Standard non polar33892256
Dithiobiuret,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(S)NC(=N)S2735.7Standard polar33892256
Dithiobiuret,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=N)S)C(=N)S2084.5Semi standard non polar33892256
Dithiobiuret,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=N)S)C(=N)S1754.1Standard non polar33892256
Dithiobiuret,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=N)S)C(=N)S2675.9Standard polar33892256
Dithiobiuret,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=N)NC(=N)S[Si](C)(C)C(C)(C)C2503.1Semi standard non polar33892256
Dithiobiuret,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=N)NC(=N)S[Si](C)(C)C(C)(C)C2266.6Standard non polar33892256
Dithiobiuret,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC(=N)NC(=N)S[Si](C)(C)C(C)(C)C3097.2Standard polar33892256
Dithiobiuret,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NC(=N)S)S[Si](C)(C)C(C)(C)C2439.1Semi standard non polar33892256
Dithiobiuret,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NC(=N)S)S[Si](C)(C)C(C)(C)C1983.3Standard non polar33892256
Dithiobiuret,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NC(=N)S)S[Si](C)(C)C(C)(C)C2612.8Standard polar33892256
Dithiobiuret,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)SC(=N)N(C(=N)S)[Si](C)(C)C(C)(C)C2420.3Semi standard non polar33892256
Dithiobiuret,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)SC(=N)N(C(=N)S)[Si](C)(C)C(C)(C)C2217.3Standard non polar33892256
Dithiobiuret,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)SC(=N)N(C(=N)S)[Si](C)(C)C(C)(C)C2533.4Standard polar33892256
Dithiobiuret,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(S)NC(=N)S[Si](C)(C)C(C)(C)C2447.4Semi standard non polar33892256
Dithiobiuret,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(S)NC(=N)S[Si](C)(C)C(C)(C)C2102.1Standard non polar33892256
Dithiobiuret,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(S)NC(=N)S[Si](C)(C)C(C)(C)C2609.0Standard polar33892256
Dithiobiuret,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(S)N(C(=N)S)[Si](C)(C)C(C)(C)C2339.3Semi standard non polar33892256
Dithiobiuret,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(S)N(C(=N)S)[Si](C)(C)C(C)(C)C2133.0Standard non polar33892256
Dithiobiuret,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(S)N(C(=N)S)[Si](C)(C)C(C)(C)C2472.1Standard polar33892256
Dithiobiuret,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(S)NC(S)=N[Si](C)(C)C(C)(C)C2307.3Semi standard non polar33892256
Dithiobiuret,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(S)NC(S)=N[Si](C)(C)C(C)(C)C1942.0Standard non polar33892256
Dithiobiuret,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(S)NC(S)=N[Si](C)(C)C(C)(C)C2503.0Standard polar33892256
Dithiobiuret,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NC(=N)S[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2653.8Semi standard non polar33892256
Dithiobiuret,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NC(=N)S[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2266.7Standard non polar33892256
Dithiobiuret,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NC(=N)S[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2892.4Standard polar33892256
Dithiobiuret,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC(=N)N(C(=N)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2639.3Semi standard non polar33892256
Dithiobiuret,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC(=N)N(C(=N)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2580.8Standard non polar33892256
Dithiobiuret,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC(=N)N(C(=N)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2725.5Standard polar33892256
Dithiobiuret,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(C(=N)S)[Si](C)(C)C(C)(C)C2621.1Semi standard non polar33892256
Dithiobiuret,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(C(=N)S)[Si](C)(C)C(C)(C)C2307.4Standard non polar33892256
Dithiobiuret,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(C(=N)S)[Si](C)(C)C(C)(C)C2522.5Standard polar33892256
Dithiobiuret,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(S)NC(=N[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2640.3Semi standard non polar33892256
Dithiobiuret,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(S)NC(=N[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C1997.8Standard non polar33892256
Dithiobiuret,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(S)NC(=N[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2635.6Standard polar33892256
Dithiobiuret,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(S)N(C(=N)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2637.1Semi standard non polar33892256
Dithiobiuret,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(S)N(C(=N)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2415.8Standard non polar33892256
Dithiobiuret,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(S)N(C(=N)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2588.8Standard polar33892256
Dithiobiuret,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(S)N(C(S)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2552.0Semi standard non polar33892256
Dithiobiuret,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(S)N(C(S)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2243.8Standard non polar33892256
Dithiobiuret,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(S)N(C(S)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2593.8Standard polar33892256
Dithiobiuret,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(C(=N)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2806.6Semi standard non polar33892256
Dithiobiuret,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(C(=N)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2462.8Standard non polar33892256
Dithiobiuret,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(C(=N)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2630.3Standard polar33892256
Dithiobiuret,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NC(=N[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2804.5Semi standard non polar33892256
Dithiobiuret,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NC(=N[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2116.0Standard non polar33892256
Dithiobiuret,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NC(=N[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C2781.4Standard polar33892256
Dithiobiuret,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(S)N(C(=N[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2794.7Semi standard non polar33892256
Dithiobiuret,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(S)N(C(=N[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2212.7Standard non polar33892256
Dithiobiuret,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(S)N(C(=N[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2624.3Standard polar33892256
Dithiobiuret,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(C(=N[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2990.5Semi standard non polar33892256
Dithiobiuret,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(C(=N[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2385.7Standard non polar33892256
Dithiobiuret,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(S[Si](C)(C)C(C)(C)C)N(C(=N[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2566.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dithiobiuret GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a59-9500000000-db70ac37e0b078d62b922021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dithiobiuret GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithiobiuret 10V, Positive-QTOFsplash10-000i-1900000000-eee6e4bcf573520ad3b02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithiobiuret 20V, Positive-QTOFsplash10-004i-9200000000-735ed887f6b311e694df2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithiobiuret 40V, Positive-QTOFsplash10-0aor-9400000000-e13c91ea79484f8d91742016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithiobiuret 10V, Negative-QTOFsplash10-053r-9500000000-74bb70372f08b7bfbfd92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithiobiuret 20V, Negative-QTOFsplash10-0a6u-9000000000-7af68242f890128579932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithiobiuret 40V, Negative-QTOFsplash10-0a4i-9100000000-21487332a2cc903578992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithiobiuret 10V, Positive-QTOFsplash10-004r-9500000000-1ccb3155bc651c810db22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithiobiuret 20V, Positive-QTOFsplash10-056r-9000000000-87656f44c359e1ac094f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithiobiuret 40V, Positive-QTOFsplash10-0a4i-9000000000-3f8f1cf9fd6e0ec87c252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithiobiuret 10V, Negative-QTOFsplash10-014i-9000000000-35a86b29ab26a59ab80a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithiobiuret 20V, Negative-QTOFsplash10-0a4i-9000000000-600c2ae5417b173e0ca92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithiobiuret 40V, Negative-QTOFsplash10-0a4i-9000000000-c830a54e493a7d40b8592021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10933
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]