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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:45:32 UTC

Update Date

2021-09-26 22:56:01 UTC

HMDB ID

HMDB0246743

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Amino-1,3,4-thiadiazole-2-sulfonamide

Description

5-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Amino-1,3,4-thiadiazole-2-sulphonamide	Generator
Hats CPD	HMDB
5-Amino-TDSNH2	HMDB

Chemical Formula

C₂H₄N₄O₂S₂

Average Molecular Weight

180.209

Monoisotopic Molecular Weight

179.977566772

IUPAC Name

5-imino-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide

Traditional Name

5-imino-4H-1,3,4-thiadiazole-2-sulfonamide

CAS Registry Number

Not 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 Key

VGMVBPQOACUDRU-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiadiazoles

Direct Parent

Thiadiazole 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 Framework

Aromatic heteromonocyclic 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	-0.78	ALOGPS
logP	-0.23	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	3.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.4 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	58.06 m³·mol⁻¹	ChemAxon
Polarizability	14.58 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	135.29	30932474
DeepCCS	[M-H]-	132.845	30932474
DeepCCS	[M-2H]-	168.339	30932474
DeepCCS	[M+Na]+	143.053	30932474
AllCCS	[M+H]+	138.5	32859911
AllCCS	[M+H-H2O]+	134.4	32859911
AllCCS	[M+NH4]+	142.3	32859911
AllCCS	[M+Na]+	143.4	32859911
AllCCS	[M-H]-	127.6	32859911
AllCCS	[M+Na-2H]-	129.5	32859911
AllCCS	[M+HCOO]-	131.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Amino-1,3,4-thiadiazole-2-sulfonamide	NS(=O)(=O)C1=NNC(=N)S1	3118.3	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide	NS(=O)(=O)C1=NNC(=N)S1	2091.1	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide	NS(=O)(=O)C1=NNC(=N)S1	2136.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=N[NH]C(=N)S1	2148.1	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=N[NH]C(=N)S1	1940.1	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=N[NH]C(=N)S1	3383.0	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TMS,isomer #2	C[Si](C)(C)N1N=C(S(N)(=O)=O)SC1=N	2023.6	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TMS,isomer #2	C[Si](C)(C)N1N=C(S(N)(=O)=O)SC1=N	2050.7	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TMS,isomer #2	C[Si](C)(C)N1N=C(S(N)(=O)=O)SC1=N	3924.7	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TMS,isomer #3	C[Si](C)(C)N=C1[NH]N=C(S(N)(=O)=O)S1	2046.0	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TMS,isomer #3	C[Si](C)(C)N=C1[NH]N=C(S(N)(=O)=O)S1	1952.9	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TMS,isomer #3	C[Si](C)(C)N=C1[NH]N=C(S(N)(=O)=O)S1	3621.3	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=N[NH]C(=N)S1	2205.8	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=N[NH]C(=N)S1	2094.0	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=N[NH]C(=N)S1	3204.1	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=NN([Si](C)(C)C)C(=N)S1	2059.5	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=NN([Si](C)(C)C)C(=N)S1	2054.1	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=NN([Si](C)(C)C)C(=N)S1	3224.6	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #3	C[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N[Si](C)(C)C)S1	2020.2	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #3	C[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N[Si](C)(C)C)S1	2045.6	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #3	C[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N[Si](C)(C)C)S1	3057.9	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #4	C[Si](C)(C)N=C1SC(S(N)(=O)=O)=NN1[Si](C)(C)C	1994.7	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #4	C[Si](C)(C)N=C1SC(S(N)(=O)=O)=NN1[Si](C)(C)C	2055.8	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TMS,isomer #4	C[Si](C)(C)N=C1SC(S(N)(=O)=O)=NN1[Si](C)(C)C	3645.5	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=NN([Si](C)(C)C)C(=N)S1	2132.8	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=NN([Si](C)(C)C)C(=N)S1	2202.0	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=NN([Si](C)(C)C)C(=N)S1	3052.2	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TMS,isomer #2	C[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)S1	1983.9	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TMS,isomer #2	C[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)S1	2217.3	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TMS,isomer #2	C[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)S1	2914.6	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TMS,isomer #3	C[Si](C)(C)N=C1SC(S(=O)(=O)N[Si](C)(C)C)=NN1[Si](C)(C)C	2024.3	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TMS,isomer #3	C[Si](C)(C)N=C1SC(S(=O)(=O)N[Si](C)(C)C)=NN1[Si](C)(C)C	2160.9	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TMS,isomer #3	C[Si](C)(C)N=C1SC(S(=O)(=O)N[Si](C)(C)C)=NN1[Si](C)(C)C	2942.6	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,4TMS,isomer #1	C[Si](C)(C)N=C1SC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=NN1[Si](C)(C)C	2073.0	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,4TMS,isomer #1	C[Si](C)(C)N=C1SC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=NN1[Si](C)(C)C	2316.5	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,4TMS,isomer #1	C[Si](C)(C)N=C1SC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=NN1[Si](C)(C)C	2780.2	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=N[NH]C(=N)S1	2376.6	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=N[NH]C(=N)S1	2209.9	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=N[NH]C(=N)S1	3448.6	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1N=C(S(N)(=O)=O)SC1=N	2309.8	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1N=C(S(N)(=O)=O)SC1=N	2258.0	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1N=C(S(N)(=O)=O)SC1=N	3917.8	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1[NH]N=C(S(N)(=O)=O)S1	2308.2	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1[NH]N=C(S(N)(=O)=O)S1	2217.8	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1[NH]N=C(S(N)(=O)=O)S1	3750.0	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=N[NH]C(=N)S1	2651.2	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=N[NH]C(=N)S1	2575.4	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=N[NH]C(=N)S1	3264.4	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=NN([Si](C)(C)C(C)(C)C)C(=N)S1	2564.4	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=NN([Si](C)(C)C(C)(C)C)C(=N)S1	2541.5	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=NN([Si](C)(C)C(C)(C)C)C(=N)S1	3188.1	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)S1	2532.1	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)S1	2543.7	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1[NH]N=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)S1	3158.5	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1SC(S(N)(=O)=O)=NN1[Si](C)(C)C(C)(C)C	2433.5	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1SC(S(N)(=O)=O)=NN1[Si](C)(C)C(C)(C)C	2537.3	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1SC(S(N)(=O)=O)=NN1[Si](C)(C)C(C)(C)C	3650.1	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TBDMS,isomer #1	CC(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)S1	2727.5	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TBDMS,isomer #1	CC(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)S1	2941.8	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TBDMS,isomer #1	CC(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)S1	3088.0	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TBDMS,isomer #2	CC(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)S1	2690.3	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TBDMS,isomer #2	CC(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)S1	2933.4	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TBDMS,isomer #2	CC(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)S1	3064.0	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TBDMS,isomer #3	CC(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)C	2641.4	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TBDMS,isomer #3	CC(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)C	2914.5	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,3TBDMS,isomer #3	CC(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)C	3009.8	Standard polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,4TBDMS,isomer #1	CC(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)C	2864.2	Semi standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,4TBDMS,isomer #1	CC(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)C	3319.4	Standard non polar	33892256
5-Amino-1,3,4-thiadiazole-2-sulfonamide,4TBDMS,isomer #1	CC(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)C	3007.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-sulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9700000000-1912b099460758b51441	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-sulfonamide 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 - 5-Amino-1,3,4-thiadiazole-2-sulfonamide 10V, Positive-QTOF	splash10-001i-0900000000-df9b752bdc14b80430df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-sulfonamide 20V, Positive-QTOF	splash10-001i-0900000000-ac92406954cb1373fbd2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-sulfonamide 40V, Positive-QTOF	splash10-0zmi-9500000000-ed74d2dcfb23764dc9e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-sulfonamide 10V, Negative-QTOF	splash10-004i-0900000000-bcbd9ef689d26545c970	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-sulfonamide 20V, Negative-QTOF	splash10-004l-9100000000-6e0a8aa1a9d1d79fe1e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Amino-1,3,4-thiadiazole-2-sulfonamide 40V, Negative-QTOF	splash10-0a4i-9000000000-6f48e45be499c0452b5e	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

76431

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

84724

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

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

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

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

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

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

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

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

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

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

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

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra