NAV

5-amino-1,3,4-thiadiazole-2-thiol

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
3D
Similar Structures
Weight
Average: 133.19
Monoisotopic: 132.976839457
Chemical Formula
C2H3N3S2
Synonyms
  • ATT
External IDs
  • NSC-209061
  • NSC-21402
  • USAF PD-25
  • WR-180
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
PubChem Compound
2723847
PubChem Substance
347828604
ChemSpider
2006035
BindingDB
50165743
ChEMBL
CHEMBL372507
ZINC
ZINC000016382868

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility1.88 mg/mLALOGPS
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 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity33.05 m3·mol-1Chemaxon
Polarizability11.82 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a7i-9400000000-38a8501463da14d94771
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-dba065ccdb5094e39189
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-6900000000-04403799cbeedda8320b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-1900000000-18ea05fd15d97494f63a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-9d110b5aee6b6b8fd574
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-e467ca74094a67619e08
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-3bc8555258c4bda83cac
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-113.187555
predicted
DarkChem Lite v0.1.0
[M-H]-128.81494
predicted
DeepCCS 1.0 (2019)
[M+H]+113.097555
predicted
DarkChem Lite v0.1.0
[M+H]+130.93231
predicted
DeepCCS 1.0 (2019)
[M+Na]+113.676055
predicted
DarkChem Lite v0.1.0
[M+Na]+139.24007
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:02 / Updated at June 12, 2020 16:53