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Showing metabocard for 5-Amino-1,3,4-thiadiazole-2-thiol (HMDB0246744)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:45:35 UTC
Update Date2021-09-26 22:56:01 UTC
HMDB IDHMDB0246744
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Amino-1,3,4-thiadiazole-2-thiol
Description5-Amino-1,3,4-thiadiazole-2-thiol belongs to the class of organic compounds known as 2-amino-1,3,4-thiadiazoles. These are thiadiazoles with an amino group attached to the 2-position of a 1,3,4-thiadiazole ring. Based on a literature review very few articles have been published on 5-Amino-1,3,4-thiadiazole-2-thiol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-amino-1,3,4-thiadiazole-2-thiol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Amino-1,3,4-thiadiazole-2-thiol 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246744 (5-Amino-1,3,4-thiadiazole-2-thiol)


  Mrv1652310211600022D          

  7  7  0  0  0  0            999 V2000
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
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3D MOL for HMDB0246744 (5-Amino-1,3,4-thiadiazole-2-thiol)

HMDB0246744
     RDKit          3D
5-Amino-1,3,4-thiadiazole-2-thiol
 10 10  0  0  0  0  0  0  0  0999 V2000
   -2.4656   -0.2254    0.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499    0.0196   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    0.6388   -0.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921    0.7630   -0.8844 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288    0.2658    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    0.2826    0.5780 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.3989    1.0477 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819   -1.1238   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    0.4695    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736   -0.6912   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  6 10  1  0
M  END
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3D SDF for HMDB0246744 (5-Amino-1,3,4-thiadiazole-2-thiol)


  Mrv1652310211600022D          

  7  7  0  0  0  0            999 V2000
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246744

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NN=C(S)S1

> <INCHI_IDENTIFIER>
InChI=1S/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6)

> <INCHI_KEY>
GDGIVSREGUOIJZ-UHFFFAOYSA-N

> <FORMULA>
C2H3N3S2

> <MOLECULAR_WEIGHT>
133.19

> <EXACT_MASS>
132.976839457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
11.81557537871018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-1,3,4-thiadiazole-2-thiol

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.38107313466666665

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.35019064842516

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.493154860239426

> <JCHEM_PKA_STRONGEST_BASIC>
0.21112105893967748

> <JCHEM_POLAR_SURFACE_AREA>
51.8

> <JCHEM_REFRACTIVITY>
33.046

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-1,3,4-thiadiazole-2-thiol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246744 (5-Amino-1,3,4-thiadiazole-2-thiol)

HMDB0246744
     RDKit          3D
5-Amino-1,3,4-thiadiazole-2-thiol
 10 10  0  0  0  0  0  0  0  0999 V2000
   -2.4656   -0.2254    0.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499    0.0196   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    0.6388   -0.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921    0.7630   -0.8844 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288    0.2658    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    0.2826    0.5780 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.3989    1.0477 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819   -1.1238   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    0.4695    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736   -0.6912   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  6 10  1  0
M  END
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PDB for HMDB0246744 (5-Amino-1,3,4-thiadiazole-2-thiol)

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0      -0.615  -1.536   0.000  0.00  0.00           S+0
HETATM    7  N   UNK     0       1.060   3.620   0.000  0.00  0.00           N+0
CONECT    1    2    5    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4                                                            
CONECT    7    1                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0246744 (5-Amino-1,3,4-thiadiazole-2-thiol)

COMPND    HMDB0246744
HETATM    1  N1  UNL     1      -2.466  -0.225   0.064  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.050   0.020  -0.025  1.00  0.00           C  
HETATM    3  N2  UNL     1      -0.362   0.639  -0.973  1.00  0.00           N  
HETATM    4  N3  UNL     1       0.892   0.763  -0.884  1.00  0.00           N  
HETATM    5  C2  UNL     1       1.529   0.266   0.173  1.00  0.00           C  
HETATM    6  S1  UNL     1       3.273   0.283   0.578  1.00  0.00           S  
HETATM    7  S2  UNL     1       0.220  -0.399   1.048  1.00  0.00           S  
HETATM    8  H1  UNL     1      -2.882  -1.124  -0.286  1.00  0.00           H  
HETATM    9  H2  UNL     1      -3.127   0.470   0.475  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.974  -0.691  -0.169  1.00  0.00           H  
CONECT    1    2    8    9
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5
CONECT    5    6    7
CONECT    6   10
END
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SMILES for HMDB0246744 (5-Amino-1,3,4-thiadiazole-2-thiol)

NC1=NN=C(S)S1
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INCHI for HMDB0246744 (5-Amino-1,3,4-thiadiazole-2-thiol)

InChI=1S/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-amino-1,3,4-Thiadiazole-2-thiolMeSH
Chemical FormulaC2H3N3S2
Average Molecular Weight133.19
Monoisotopic Molecular Weight132.976839457
IUPAC Name5-amino-1,3,4-thiadiazole-2-thiol
Traditional Name5-amino-1,3,4-thiadiazole-2-thiol
CAS Registry NumberNot Available
SMILES
NC1=NN=C(S)S1
InChI Identifier
InChI=1S/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6)
InChI KeyGDGIVSREGUOIJZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-amino-1,3,4-thiadiazoles. These are thiadiazoles with an amino group attached to the 2-position of a 1,3,4-thiadiazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiadiazoles
Direct Parent2-amino-1,3,4-thiadiazoles
Alternative Parents
Substituents
  • 2-amino-1,3,4-thiadiazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP0.81ALOGPS
logP0.38ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)6.49ChemAxon
pKa (Strongest Basic)0.21ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area51.8 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.05 m³·mol⁻¹ChemAxon
Polarizability11.82 ųChemAxon
Number of Rings1ChemAxon
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]+130.93230932474
DeepCCS[M-H]-128.81530932474
DeepCCS[M-2H]-164.47730932474
DeepCCS[M+Na]+139.2430932474
AllCCS[M+H]+128.832859911
AllCCS[M+H-H2O]+124.332859911
AllCCS[M+NH4]+133.132859911
AllCCS[M+Na]+134.332859911
AllCCS[M-H]-124.932859911
AllCCS[M+Na-2H]-128.232859911
AllCCS[M+HCOO]-131.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Amino-1,3,4-thiadiazole-2-thiolNC1=NN=C(S)S12595.8Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-thiolNC1=NN=C(S)S11408.8Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiolNC1=NN=C(S)S11726.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Amino-1,3,4-thiadiazole-2-thiol,1TMS,isomer #1C[Si](C)(C)SC1=NN=C(N)S11634.2Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,1TMS,isomer #1C[Si](C)(C)SC1=NN=C(N)S11576.9Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,1TMS,isomer #1C[Si](C)(C)SC1=NN=C(N)S12500.7Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,1TMS,isomer #2C[Si](C)(C)NC1=NN=C(S)S11897.2Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,1TMS,isomer #2C[Si](C)(C)NC1=NN=C(S)S11551.3Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,1TMS,isomer #2C[Si](C)(C)NC1=NN=C(S)S12040.2Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,2TMS,isomer #1C[Si](C)(C)NC1=NN=C(S[Si](C)(C)C)S11791.4Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,2TMS,isomer #1C[Si](C)(C)NC1=NN=C(S[Si](C)(C)C)S11679.7Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,2TMS,isomer #1C[Si](C)(C)NC1=NN=C(S[Si](C)(C)C)S12495.7Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,2TMS,isomer #2C[Si](C)(C)N(C1=NN=C(S)S1)[Si](C)(C)C1976.2Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,2TMS,isomer #2C[Si](C)(C)N(C1=NN=C(S)S1)[Si](C)(C)C1703.1Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,2TMS,isomer #2C[Si](C)(C)N(C1=NN=C(S)S1)[Si](C)(C)C1974.1Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,3TMS,isomer #1C[Si](C)(C)SC1=NN=C(N([Si](C)(C)C)[Si](C)(C)C)S11783.0Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,3TMS,isomer #1C[Si](C)(C)SC1=NN=C(N([Si](C)(C)C)[Si](C)(C)C)S11799.5Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,3TMS,isomer #1C[Si](C)(C)SC1=NN=C(N([Si](C)(C)C)[Si](C)(C)C)S11986.9Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC1=NN=C(N)S11893.4Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC1=NN=C(N)S11851.0Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC1=NN=C(N)S12659.2Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NN=C(S)S12146.9Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NN=C(S)S11787.3Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NN=C(S)S12219.3Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NN=C(S[Si](C)(C)C(C)(C)C)S12295.9Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NN=C(S[Si](C)(C)C(C)(C)C)S12181.7Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=NN=C(S[Si](C)(C)C(C)(C)C)S12631.9Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=NN=C(S)S1)[Si](C)(C)C(C)(C)C2449.9Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=NN=C(S)S1)[Si](C)(C)C(C)(C)C2124.0Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=NN=C(S)S1)[Si](C)(C)C(C)(C)C2133.5Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC1=NN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S12390.3Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC1=NN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S12452.0Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-thiol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)SC1=NN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S12274.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-thiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a7i-9400000000-38a8501463da14d947712017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-thiol 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 - 5-Amino-1,3,4-thiadiazole-2-thiol 10V, Positive-QTOFsplash10-001i-0900000000-6d195dd1e6a0a00ce7202017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-thiol 20V, Positive-QTOFsplash10-001i-3900000000-3ba2976c29e57baeed592017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-thiol 40V, Positive-QTOFsplash10-004i-9300000000-2e3e475ff10869521b7b2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-thiol 10V, Negative-QTOFsplash10-001i-1900000000-21cead7203cdda19dc7f2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-thiol 20V, Negative-QTOFsplash10-0a4i-9300000000-cde4b801ed978a3f2c302017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-thiol 40V, Negative-QTOFsplash10-004i-9000000000-5c47cd4897fd968242ab2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-thiol 10V, Positive-QTOFsplash10-001i-0900000000-920b8c41fac2423044272021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-thiol 20V, Positive-QTOFsplash10-001i-2900000000-2023d1e83b6d4cbd91a42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-thiol 40V, Positive-QTOFsplash10-004i-9000000000-08fb209eb8f24281f8132021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-thiol 10V, Negative-QTOFsplash10-001i-5900000000-811ffba52799a9d082ab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-thiol 20V, Negative-QTOFsplash10-0059-9100000000-ebedec78b7f2da4a0c1f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-thiol 40V, Negative-QTOFsplash10-053r-9000000000-ca71c5d168dc7e1d36c42021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 IDDB12348
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2006035
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16873
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 ]