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Showing metabocard for 5-Amino-1,3,4-thiadiazole-2-sulfonamide (HMDB0246743)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:45:32 UTC
Update Date2021-09-26 22:56:01 UTC
HMDB IDHMDB0246743
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Amino-1,3,4-thiadiazole-2-sulfonamide
Description5-Amino-1,3,4-thiadiazole-2-sulfonamide, also known as hats CPD or 5-amino-TDSNH2, belongs to the class of organic compounds known as thiadiazole sulfonamides. These are heterocyclic compounds containing a thiazole ring substituted by at least one sulfonamide group. Based on a literature review very few articles have been published on 5-Amino-1,3,4-thiadiazole-2-sulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-amino-1,3,4-thiadiazole-2-sulfonamide 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-sulfonamide 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 HMDB0246743 (5-Amino-1,3,4-thiadiazole-2-sulfonamide)


  Mrv0541 05031420222D          

 10 10  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    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
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.9393    0.0000 O   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
    0.5678    1.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  2  0  0  0  0
M  END
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3D MOL for HMDB0246743 (5-Amino-1,3,4-thiadiazole-2-sulfonamide)

HMDB0246743
     RDKit          3D
5-Amino-1,3,4-thiadiazole-2-sulfonamide
 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6752    0.1545    0.0660 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -0.0192    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -1.1689    0.4207 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -1.1356    0.5882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    0.0206    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057    0.2684    0.8117 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.6232    0.2274   -0.7521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204    1.6171    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664   -0.7768    1.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033    1.1255    0.3460 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    1.1461   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -2.1002    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755    1.1637   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -0.5225   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  2  0
  5 10  1  0
 10  2  1  0
  1 11  1  0
  3 12  1  0
  7 13  1  0
  7 14  1  0
M  END
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3D SDF for HMDB0246743 (5-Amino-1,3,4-thiadiazole-2-sulfonamide)


  Mrv0541 05031420222D          

 10 10  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    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
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.9393    0.0000 O   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
    0.5678    1.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246743

> <DATABASE_NAME>
hmdb

> <SMILES>
NS(=O)(=O)C1=NNC(=N)S1

> <INCHI_IDENTIFIER>
InChI=1S/C2H4N4O2S2/c3-1-5-6-2(9-1)10(4,7)8/h(H2,3,5)(H2,4,7,8)

> <INCHI_KEY>
VGMVBPQOACUDRU-UHFFFAOYSA-N

> <FORMULA>
C2H4N4O2S2

> <MOLECULAR_WEIGHT>
180.209

> <EXACT_MASS>
179.977566772

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.581171075814249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-imino-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-0.2316141806666666

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.100373672292449

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.174206124791032

> <JCHEM_PKA_STRONGEST_BASIC>
3.469476106100027

> <JCHEM_POLAR_SURFACE_AREA>
108.4

> <JCHEM_REFRACTIVITY>
58.06430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-imino-4H-1,3,4-thiadiazole-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246743 (5-Amino-1,3,4-thiadiazole-2-sulfonamide)

HMDB0246743
     RDKit          3D
5-Amino-1,3,4-thiadiazole-2-sulfonamide
 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6752    0.1545    0.0660 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -0.0192    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -1.1689    0.4207 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -1.1356    0.5882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    0.0206    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057    0.2684    0.8117 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.6232    0.2274   -0.7521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204    1.6171    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664   -0.7768    1.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033    1.1255    0.3460 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    1.1461   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -2.1002    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755    1.1637   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -0.5225   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  2  0
  5 10  1  0
 10  2  1  0
  1 11  1  0
  3 12  1  0
  7 13  1  0
  7 14  1  0
M  END
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PDB for HMDB0246743 (5-Amino-1,3,4-thiadiazole-2-sulfonamide)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3    5    9                                                  
CONECT    2    6    9   10                                                  
CONECT    3    1                                                            
CONECT    4   10                                                            
CONECT    5    1    6                                                       
CONECT    6    2    5                                                       
CONECT    7   10                                                            
CONECT    8   10                                                            
CONECT    9    1    2                                                       
CONECT   10    2    4    7    8                                             
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0246743 (5-Amino-1,3,4-thiadiazole-2-sulfonamide)

COMPND    HMDB0246743
HETATM    1  N1  UNL     1       3.675   0.154   0.066  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.386  -0.019   0.252  1.00  0.00           C  
HETATM    3  N2  UNL     1       1.728  -1.169   0.421  1.00  0.00           N  
HETATM    4  N3  UNL     1       0.470  -1.136   0.588  1.00  0.00           N  
HETATM    5  C2  UNL     1      -0.174   0.021   0.595  1.00  0.00           C  
HETATM    6  S1  UNL     1      -1.906   0.268   0.812  1.00  0.00           S  
HETATM    7  N4  UNL     1      -2.623   0.227  -0.752  1.00  0.00           N  
HETATM    8  O1  UNL     1      -2.120   1.617   1.472  1.00  0.00           O  
HETATM    9  O2  UNL     1      -2.466  -0.777   1.720  1.00  0.00           O  
HETATM   10  S2  UNL     1       1.103   1.126   0.346  1.00  0.00           S  
HETATM   11  H1  UNL     1       3.975   1.146  -0.043  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.261  -2.100   0.413  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.975   1.164  -1.052  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.335  -0.522  -0.844  1.00  0.00           H  
CONECT    1    2    2   11
CONECT    2    3   10
CONECT    3    4   12
CONECT    4    5    5
CONECT    5    6   10
CONECT    6    7    8    8    9
CONECT    6    9
CONECT    7   13   14
END
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SMILES for HMDB0246743 (5-Amino-1,3,4-thiadiazole-2-sulfonamide)

NS(=O)(=O)C1=NNC(=N)S1
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INCHI for HMDB0246743 (5-Amino-1,3,4-thiadiazole-2-sulfonamide)

InChI=1S/C2H4N4O2S2/c3-1-5-6-2(9-1)10(4,7)8/h(H2,3,5)(H2,4,7,8)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Amino-1,3,4-thiadiazole-2-sulphonamideGenerator
Hats CPDHMDB
5-Amino-TDSNH2HMDB
Chemical FormulaC2H4N4O2S2
Average Molecular Weight180.209
Monoisotopic Molecular Weight179.977566772
IUPAC Name5-imino-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide
Traditional Name5-imino-4H-1,3,4-thiadiazole-2-sulfonamide
CAS Registry NumberNot Available
SMILES
NS(=O)(=O)C1=NNC(=N)S1
InChI Identifier
InChI=1S/C2H4N4O2S2/c3-1-5-6-2(9-1)10(4,7)8/h(H2,3,5)(H2,4,7,8)
InChI KeyVGMVBPQOACUDRU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiadiazole sulfonamides. These are heterocyclic compounds containing a thiazole ring substituted by at least one sulfonamide group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiadiazoles
Direct ParentThiadiazole sulfonamides
Alternative Parents
Substituents
  • 1,3,4-thiadiazole-2-sulfonamide
  • 2-amino-5-substituted-1,3,4-thiadiazole
  • 2-amino-1,3,4-thiadiazole
  • Organosulfonic acid amide
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Heteroaromatic compound
  • Aminosulfonyl compound
  • Azacycle
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP-0.78ALOGPS
logP-0.23ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)6.17ChemAxon
pKa (Strongest Basic)3.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area108.4 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity58.06 m³·mol⁻¹ChemAxon
Polarizability14.58 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]+135.2930932474
DeepCCS[M-H]-132.84530932474
DeepCCS[M-2H]-168.33930932474
DeepCCS[M+Na]+143.05330932474
AllCCS[M+H]+138.532859911
AllCCS[M+H-H2O]+134.432859911
AllCCS[M+NH4]+142.332859911
AllCCS[M+Na]+143.432859911
AllCCS[M-H]-127.632859911
AllCCS[M+Na-2H]-129.532859911
AllCCS[M+HCOO]-131.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.714 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.85 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid565.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid374.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid60.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid251.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid78.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid296.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid268.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)777.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid636.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid40.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid751.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid224.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid305.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate701.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA387.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water426.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Amino-1,3,4-thiadiazole-2-sulfonamideNS(=O)(=O)C1=NNC(=N)S13118.3Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamideNS(=O)(=O)C1=NNC(=N)S12091.1Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamideNS(=O)(=O)C1=NNC(=N)S12136.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=N[NH]C(=N)S12148.1Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=N[NH]C(=N)S11940.1Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TMS,isomer #1C[Si](C)(C)NS(=O)(=O)C1=N[NH]C(=N)S13383.0Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TMS,isomer #2C[Si](C)(C)N1N=C(S(N)(=O)=O)SC1=N2023.6Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TMS,isomer #2C[Si](C)(C)N1N=C(S(N)(=O)=O)SC1=N2050.7Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TMS,isomer #2C[Si](C)(C)N1N=C(S(N)(=O)=O)SC1=N3924.7Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TMS,isomer #3C[Si](C)(C)N=C1[NH]N=C(S(N)(=O)=O)S12046.0Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TMS,isomer #3C[Si](C)(C)N=C1[NH]N=C(S(N)(=O)=O)S11952.9Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TMS,isomer #3C[Si](C)(C)N=C1[NH]N=C(S(N)(=O)=O)S13621.3Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #1C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=N[NH]C(=N)S12205.8Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #1C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=N[NH]C(=N)S12094.0Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #1C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=N[NH]C(=N)S13204.1Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #2C[Si](C)(C)NS(=O)(=O)C1=NN([Si](C)(C)C)C(=N)S12059.5Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #2C[Si](C)(C)NS(=O)(=O)C1=NN([Si](C)(C)C)C(=N)S12054.1Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #2C[Si](C)(C)NS(=O)(=O)C1=NN([Si](C)(C)C)C(=N)S13224.6Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #3C[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N[Si](C)(C)C)S12020.2Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #3C[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N[Si](C)(C)C)S12045.6Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #3C[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N[Si](C)(C)C)S13057.9Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #4C[Si](C)(C)N=C1SC(S(N)(=O)=O)=NN1[Si](C)(C)C1994.7Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #4C[Si](C)(C)N=C1SC(S(N)(=O)=O)=NN1[Si](C)(C)C2055.8Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #4C[Si](C)(C)N=C1SC(S(N)(=O)=O)=NN1[Si](C)(C)C3645.5Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TMS,isomer #1C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=NN([Si](C)(C)C)C(=N)S12132.8Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TMS,isomer #1C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=NN([Si](C)(C)C)C(=N)S12202.0Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TMS,isomer #1C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=NN([Si](C)(C)C)C(=N)S13052.2Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TMS,isomer #2C[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)S11983.9Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TMS,isomer #2C[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)S12217.3Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TMS,isomer #2C[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)S12914.6Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TMS,isomer #3C[Si](C)(C)N=C1SC(S(=O)(=O)N[Si](C)(C)C)=NN1[Si](C)(C)C2024.3Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TMS,isomer #3C[Si](C)(C)N=C1SC(S(=O)(=O)N[Si](C)(C)C)=NN1[Si](C)(C)C2160.9Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TMS,isomer #3C[Si](C)(C)N=C1SC(S(=O)(=O)N[Si](C)(C)C)=NN1[Si](C)(C)C2942.6Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,4TMS,isomer #1C[Si](C)(C)N=C1SC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=NN1[Si](C)(C)C2073.0Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,4TMS,isomer #1C[Si](C)(C)N=C1SC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=NN1[Si](C)(C)C2316.5Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,4TMS,isomer #1C[Si](C)(C)N=C1SC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=NN1[Si](C)(C)C2780.2Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=N[NH]C(=N)S12376.6Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=N[NH]C(=N)S12209.9Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=N[NH]C(=N)S13448.6Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1N=C(S(N)(=O)=O)SC1=N2309.8Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1N=C(S(N)(=O)=O)SC1=N2258.0Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1N=C(S(N)(=O)=O)SC1=N3917.8Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]N=C(S(N)(=O)=O)S12308.2Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]N=C(S(N)(=O)=O)S12217.8Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]N=C(S(N)(=O)=O)S13750.0Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=N[NH]C(=N)S12651.2Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=N[NH]C(=N)S12575.4Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=N[NH]C(=N)S13264.4Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=NN([Si](C)(C)C(C)(C)C)C(=N)S12564.4Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=NN([Si](C)(C)C(C)(C)C)C(=N)S12541.5Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=NN([Si](C)(C)C(C)(C)C)C(=N)S13188.1Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)S12532.1Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)S12543.7Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)S13158.5Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1SC(S(N)(=O)=O)=NN1[Si](C)(C)C(C)(C)C2433.5Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1SC(S(N)(=O)=O)=NN1[Si](C)(C)C(C)(C)C2537.3Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1SC(S(N)(=O)=O)=NN1[Si](C)(C)C(C)(C)C3650.1Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=NN([Si](C)(C)C(C)(C)C)C(=N)S12727.5Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=NN([Si](C)(C)C(C)(C)C)C(=N)S12941.8Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=NN([Si](C)(C)C(C)(C)C)C(=N)S13088.0Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S12690.3Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S12933.4Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S13064.0Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1SC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=NN1[Si](C)(C)C(C)(C)C2641.4Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1SC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=NN1[Si](C)(C)C(C)(C)C2914.5Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1SC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=NN1[Si](C)(C)C(C)(C)C3009.8Standard polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1SC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NN1[Si](C)(C)C(C)(C)C2864.2Semi standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1SC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NN1[Si](C)(C)C(C)(C)C3319.4Standard non polar33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1SC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NN1[Si](C)(C)C(C)(C)C3007.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-sulfonamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9700000000-1912b099460758b514412021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-sulfonamide 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-sulfonamide 10V, Positive-QTOFsplash10-001i-0900000000-df9b752bdc14b80430df2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-sulfonamide 20V, Positive-QTOFsplash10-001i-0900000000-ac92406954cb1373fbd22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-sulfonamide 40V, Positive-QTOFsplash10-0zmi-9500000000-ed74d2dcfb23764dc9e32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-sulfonamide 10V, Negative-QTOFsplash10-004i-0900000000-bcbd9ef689d26545c9702021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-sulfonamide 20V, Negative-QTOFsplash10-004l-9100000000-6e0a8aa1a9d1d79fe1e12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-sulfonamide 40V, Negative-QTOFsplash10-0a4i-9000000000-6f48e45be499c0452b5e2021-10-12Wishart 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 ID76431
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound84724
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 ]