Sulbentine
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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
- Sulbentine
- DrugBank Accession Number
- DB13671
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 314.47
Monoisotopic: 314.091140936 - Chemical Formula
- C17H18N2S2
- Synonyms
- Sulbentine
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
- ATC Codes
- D01AE09 — Sulbentine
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzylamines. These are organic compounds containing benzylamine, which consists of a benzene group attached to an amine group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzylamines
- Direct Parent
- Benzylamines
- Alternative Parents
- Thiadiazinanes / Cyclic dithiocarbamic acid esters / Thiohemiaminal derivatives / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Benzylamine / Cyclic dithiocarbamic acid ester / Dithiocarbamic acid ester / Hemithioaminal / Hydrocarbon derivative / Organic nitrogen compound / Organoheterocyclic compound / Organonitrogen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- aromatic amine (CHEBI:31477)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- D0NR12WK9J
- CAS number
- 350-12-9
- InChI Key
- QFVAWNPSRQWSDU-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H18N2S2/c20-17-19(12-16-9-5-2-6-10-16)13-18(14-21-17)11-15-7-3-1-4-8-15/h1-10H,11-14H2
- IUPAC Name
- 3,5-dibenzyl-1,3,5-thiadiazinane-2-thione
- SMILES
- S=C1SCN(CC2=CC=CC=C2)CN1CC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C12767
- ChemSpider
- 61005
- BindingDB
- 50084132
- ChEBI
- 31477
- ChEMBL
- CHEMBL151803
- ZINC
- ZINC000019909326
- Wikipedia
- Sulbentine
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 0.00736 mg/mL ALOGPS logP 3.4 ALOGPS logP 4.73 Chemaxon logS -4.6 ALOGPS pKa (Strongest Basic) 3.95 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 6.48 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 95.4 m3·mol-1 Chemaxon Polarizability 34.62 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-acf86ebadcaa9c4c46b1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0219000000-b03a92678c9af291138d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-1109000000-ade99278c43712578fa8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03dj-8907000000-970f99ae990d8368fd12 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-199c97909b43f17ee994 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0592-4920000000-09e4054cb46edeb72835 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]- 159.78426 predictedDeepCCS 1.0 (2019) [M+H]+ 162.14227 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.23541 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:46 / Updated at February 21, 2021 18:54