Tiadinil
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Basic Info
| Common Name | Tiadinil(F05707) |
| 2D Structure | |
| FRCD ID | F05707 |
| CAS Number | 223580-51-6 |
| PubChem CID | 2804318 |
| Formula | C11H10ClN3OS |
| IUPAC Name | N-(3-chloro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide |
| InChI Key | VJQYLJSMBWXGDV-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H10ClN3OS/c1-6-3-4-8(5-9(6)12)13-11(16)10-7(2)14-15-17-10/h3-5H,1-2H3,(H,13,16) |
| Canonical SMILES | CC1=C(C=C(C=C1)NC(=O)C2=C(N=NS2)C)Cl |
| Isomeric SMILES | CC1=C(C=C(C=C1)NC(=O)C2=C(N=NS2)C)Cl |
| Synonyms |
Tiadinil
223580-51-6
N-(3-chloro-4-methylphenyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
CHEBI:81825
N-(3-chloro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
AC1MD1MC
SCHEMBL21573
MLS000685855
CHEMBL1543783
DTXSID9058024
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Chlorobenzenes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Chlorobenzene - Toluene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Thiadiazole - Carboximidic acid - Carboximidic acid derivative - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 267.731 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 292 |
| Monoisotopic Mass | 267.023 |
| Exact Mass | 267.023 |
| XLogP | 3 |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9626 |
| Human Intestinal Absorption | HIA+ | 0.9954 |
| Caco-2 Permeability | Caco2- | 0.5444 |
| P-glycoprotein Substrate | Non-substrate | 0.8721 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8571 |
| Non-inhibitor | 0.9806 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8943 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8263 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7472 |
| CYP450 2D6 Substrate | Non-substrate | 0.8546 |
| CYP450 3A4 Substrate | Non-substrate | 0.5216 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8825 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5347 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.6051 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8445 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9032 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8743 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9793 |
| Non-inhibitor | 0.9094 | |
| AMES Toxicity | AMES toxic | 0.5129 |
| Carcinogens | Non-carcinogens | 0.7754 |
| Fish Toxicity | High FHMT | 0.9785 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9129 |
| Honey Bee Toxicity | Low HBT | 0.8323 |
| Biodegradation | Not ready biodegradable | 0.9942 |
| Acute Oral Toxicity | III | 0.6628 |
| Carcinogenicity (Three-class) | Non-required | 0.4659 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4466 | LogS |
| Caco-2 Permeability | 1.4566 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3281 | LD50, mol/kg |
| Fish Toxicity | 1.4849 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6800 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rice(Brown Rice) | Japan | 1ppm | |||
| Rice | Korea | 00.1ppm |