2-ISOPROPYL-4-METHYL-3-THIAZOLINE
General Information
| Synonyms: | 2,5-Dihydro-2-isopropyl-4-methylthiazole, Thiazole, 2,5-dihydro-4-methyl-2-(1-methylethyl) |
| Chemical Names: | 4-methyl-2-(propan-2-yl)-2,5-dihydro-1,3-thiazole |
| CAS number: | 67936-13-4 |
| JECFA number: | 2206 |
| FEMA number: | 4767 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2014 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 79 |
| Specs Code: | N |
| Report: | TRS 990-JECFA 79/89 |
| Specification: | FAO JECFA Monographs 16/72 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 3017811 |
| IUPAC Name | 4-methyl-2-propan-2-yl-2,5-dihydro-1,3-thiazole |
| InChI | InChI=1S/C7H13NS/c1-5(2)7-8-6(3)4-9-7/h5,7H,4H2,1-3H3 |
| InChI Key | RSSCOFSBIBEMBM-UHFFFAOYSA-N |
| Canonical SMILES | CC1=NC(SC1)C(C)C |
| Molecular Formula | C7H13NS |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 143.248 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 129.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i A A B A A A A A A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A A A A A H A Q A A A A A D Q j F Q A S C A A I A A A g g A Q A g B A A A A A B A A B A A A A A Q A A A A A A A g A A A A A A A A A A A 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 | 37.7 |
| Monoisotopic Mass | 143.077 |
| Exact Mass | 143.077 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9715 |
| Human Intestinal Absorption | HIA+ | 0.9511 |
| Caco-2 Permeability | Caco2+ | 0.5111 |
| P-glycoprotein Substrate | Non-substrate | 0.7542 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8013 |
| Non-inhibitor | 0.9592 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6719 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5704 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8155 |
| CYP450 2D6 Substrate | Non-substrate | 0.7446 |
| CYP450 3A4 Substrate | Non-substrate | 0.5494 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5251 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8049 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7441 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6335 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9616 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7679 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9951 |
| Non-inhibitor | 0.9389 | |
| AMES Toxicity | Non AMES toxic | 0.5000 |
| Carcinogens | Non-carcinogens | 0.7964 |
| Fish Toxicity | Low FHMT | 0.6978 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7959 |
| Honey Bee Toxicity | High HBT | 0.6500 |
| Biodegradation | Not ready biodegradable | 0.9282 |
| Acute Oral Toxicity | III | 0.5348 |
| Carcinogenicity (Three-class) | Non-required | 0.5196 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9429 | LogS |
| Caco-2 Permeability | 1.3056 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4883 | LD50, mol/kg |
| Fish Toxicity | 1.8533 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9612 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azolines |
| Subclass | Thiazolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiazolines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Meta-thiazoline - Ketimine - Azacycle - Dialkylthioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Thioether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. |
From ClassyFire