2,4,6-TRIMETHYLDIHYDRO-4H-1,3,5-DITHIAZINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2,4,6-TRIMETHYLDIHYDRO-4H-1,3,5-DITHIAZINE |
| FEMA Number | 4018 |
| CAS Reg.No.(or other ID) | 638-17-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12518 |
| IUPAC Name | 2,4,6-trimethyl-1,3,5-dithiazinane |
| InChI | InChI=1S/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3 |
| InChI Key | FBMVFHKKLDGLJA-UHFFFAOYSA-N |
| Canonical SMILES | CC1NC(SC(S1)C)C |
| Molecular Formula | C6H13NS2 |
| Wikipedia | Thialdine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 163.297 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 87.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i A A B g A A A A A A A A A A A A A A A A A A A A A A A s A A A A A A A A A A A A A A A A H A Q Q A A A A A A D F Q A S C A A L A A A g A A A A A A A A A A Q B A A B A A A I A I A A A A A A A A A A A A A A A A E A C g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 62.6 |
| Monoisotopic Mass | 163.049 |
| Exact Mass | 163.049 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9388 |
| Human Intestinal Absorption | HIA+ | 0.8647 |
| Caco-2 Permeability | Caco2+ | 0.6838 |
| P-glycoprotein Substrate | Non-substrate | 0.7963 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9175 |
| Non-inhibitor | 0.9955 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9016 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5801 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8538 |
| CYP450 2D6 Substrate | Non-substrate | 0.7689 |
| CYP450 3A4 Substrate | Non-substrate | 0.7422 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5814 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8163 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7332 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5366 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9410 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7048 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9848 |
| Non-inhibitor | 0.9461 | |
| AMES Toxicity | Non AMES toxic | 0.8045 |
| Carcinogens | Non-carcinogens | 0.8949 |
| Fish Toxicity | Low FHMT | 0.8170 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7192 |
| Honey Bee Toxicity | High HBT | 0.6787 |
| Biodegradation | Not ready biodegradable | 0.9480 |
| Acute Oral Toxicity | III | 0.5921 |
| Carcinogenicity (Three-class) | Non-required | 0.5934 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1466 | LogS |
| Caco-2 Permeability | 1.8241 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3205 | LD50, mol/kg |
| Fish Toxicity | 2.4419 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1342 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azacyclic compounds |
| Subclass | Dithiazinanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,3,5-dithiazinanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | 1,3,5-dithiazinane - Thioacetal - Dialkylthioether - Hemithioaminal - Thioether - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively. |
From ClassyFire