5-amino-1,3,4-thiadiazole-2-thiol
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- 5-amino-1,3,4-thiadiazole-2-thiol
- DrugBank Accession Number
- DB12348
- Background
ATT has been investigated in Pulmonary Tuberculosis.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 133.19
Monoisotopic: 132.976839457 - Chemical Formula
- C2H3N3S2
- Synonyms
- ATT
- External IDs
- NSC-209061
- NSC-21402
- USAF PD-25
- WR-180
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound 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.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Thiadiazoles
- Direct Parent
- 2-amino-1,3,4-thiadiazoles
- Alternative Parents
- Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organosulfur compounds / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- 2-amino-1,3,4-thiadiazole / Amine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Organosulfur compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- B1HEG7V21S
- CAS number
- 2349-67-9
- InChI Key
- GDGIVSREGUOIJZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6)
- IUPAC Name
- 5-amino-1,3,4-thiadiazole-2-thiol
- SMILES
- NC1=NN=C(S)S1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2723847
- PubChem Substance
- 347828604
- ChemSpider
- 2006035
- BindingDB
- 50165743
- ChEMBL
- CHEMBL372507
- ZINC
- ZINC000016382868
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.88 mg/mL ALOGPS logP 0.81 ALOGPS logP 0.38 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 6.49 Chemaxon pKa (Strongest Basic) 0.21 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 51.8 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 33.05 m3·mol-1 Chemaxon Polarizability 11.82 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a7i-9400000000-38a8501463da14d94771 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-dba065ccdb5094e39189 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-6900000000-04403799cbeedda8320b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-1900000000-18ea05fd15d97494f63a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-9d110b5aee6b6b8fd574 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-e467ca74094a67619e08 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-3bc8555258c4bda83cac Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 113.187555 predictedDarkChem Lite v0.1.0 [M-H]- 128.81494 predictedDeepCCS 1.0 (2019) [M+H]+ 113.097555 predictedDarkChem Lite v0.1.0 [M+H]+ 130.93231 predictedDeepCCS 1.0 (2019) [M+Na]+ 113.676055 predictedDarkChem Lite v0.1.0 [M+Na]+ 139.24007 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:02 / Updated at June 12, 2020 16:53