Silthiofam
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Basic Info
| Common Name | Silthiofam(F06332) |
| 2D Structure | |
| FRCD ID | F06332 |
| CAS Number | 175217-20-6 |
| PubChem CID | 9881821 |
| Formula | C13H21NOSSi |
| IUPAC Name | 4,5-dimethyl-N-prop-2-enyl-2-trimethylsilylthiophene-3-carboxamide |
| InChI Key | MXMXHPPIGKYTAR-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H21NOSSi/c1-7-8-14-12(15)11-9(2)10(3)16-13(11)17(4,5)6/h7H,1,8H2,2-6H3,(H,14,15) |
| Canonical SMILES | CC1=C(SC(=C1C(=O)NCC=C)[Si](C)(C)C)C |
| Isomeric SMILES | CC1=C(SC(=C1C(=O)NCC=C)[Si](C)(C)C)C |
| Synonyms |
4,5-dimethyl-N-2-propenyl-2-(trimethylsilyl)-3-thiophenecarboxamide
silthiofam
Silthiopham
175217-20-6
Latitude
UNII-5991I541GW
CHEBI:83393
N-allyl-4,5-dimethyl-2-(trimethylsilyl)thiophene-3-carboxamide
5991I541GW
Silthiofam [ISO]
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Thiophenes |
| Subclass | Thiophene carboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiophene carboxamides |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Thiophene carboxamide - Alkylarylsilane - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic metalloid salt - Organic nitrogen compound - Organic salt - Organosilicon compound - Hydrocarbon derivative - Alkylsilane - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 267.462 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 300 |
| Monoisotopic Mass | 267.111 |
| Exact Mass | 267.111 |
| 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+ | 0.9866 |
| Human Intestinal Absorption | HIA+ | 0.8310 |
| Caco-2 Permeability | Caco2+ | 0.5543 |
| P-glycoprotein Substrate | Non-substrate | 0.6341 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7837 |
| Non-inhibitor | 0.8382 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8149 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5308 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6770 |
| CYP450 2D6 Substrate | Non-substrate | 0.7786 |
| CYP450 3A4 Substrate | Substrate | 0.5391 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5852 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7657 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9109 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6078 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8559 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6158 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9941 |
| Non-inhibitor | 0.8312 | |
| AMES Toxicity | Non AMES toxic | 0.7210 |
| Carcinogens | Non-carcinogens | 0.7566 |
| Fish Toxicity | High FHMT | 0.8538 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9103 |
| Honey Bee Toxicity | Low HBT | 0.5197 |
| Biodegradation | Not ready biodegradable | 0.8724 |
| Acute Oral Toxicity | III | 0.5390 |
| Carcinogenicity (Three-class) | Non-required | 0.6016 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3051 | LogS |
| Caco-2 Permeability | 1.5429 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6459 | LD50, mol/kg |
| Fish Toxicity | 1.3752 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3725 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Others (2) | 0163990 | European Union | 0.01* | 13/11/2014 | |
| Others (2) | 0402990 | European Union | 0.02* | 13/11/2014 | |
| Kaki/Japanese persimmons | 0161060 | European Union | 0.01* | 13/11/2014 | |
| Jambuls/jambolans (Acerolas/Barbados cherries, Arbutus berries, Camu camus, Carandas, Coco plums, Grumichamas/Brazil cherries, Hog plums/yellow mombins, Java apples, Otaheite gooseberries, Sea grap... | 0161070 | European Union | 0.01* | 13/11/2014 | |
| Others (2) | 0161990 | European Union | 0.01* | 13/11/2014 | |
| (b) inedible peel, small | 0162000 | European Union | 0.01* | 13/11/2014 | |
| Kiwi fruits (green, red, yellow) | 0162010 | European Union | 0.01* | 13/11/2014 | |
| Litchis/lychees (Longans, Marulas, Salaks/snake fruits, Spanish limes/mamoncillos/genips, Baels,) | 0162020 | European Union | 0.01* | 13/11/2014 | |
| Passionfruits/maracujas (Banana passionfruits, Giant granadillas, Granadillas, Monstera fruits, Wingedstem passionflower fruits,) | 0162030 | European Union | 0.01* | 13/11/2014 | |
| Prickly pears/cactus fruits (Pitayas/dragon fruits, Red pitayas, Saguaro fruits, Yellow pitayas,) | 0162040 | European Union | 0.01* | 13/11/2014 | |
| Star apples/cainitos | 0162050 | European Union | 0.01* | 13/11/2014 | |
| American persimmons/Virginia kaki (Black sapotes, Green sapotes, White sapotes, Yellow sapotes/canistels,) | 0162060 | European Union | 0.01* | 13/11/2014 | |
| Others (2) | 0162990 | European Union | 0.01* | 13/11/2014 | |
| (c) inedible peel, large | 0163000 | European Union | 0.01* | 13/11/2014 | |
| Avocados (Avocados for oil production,) | 0163010 | European Union | 0.01* | 13/11/2014 | |
| Bananas (Cavendishes/grand nains, Cavendishes/grand nains, Cavendishes/grand nains, Dwarf bananas/lady fingers bananas, Plantains, Plantains, Plantains,) | 0163020 | European Union | 0.01* | 13/11/2014 | |
| Mangoes | 0163030 | European Union | 0.01* | 13/11/2014 | |
| Papayas (Akee apples, Feijoas/pineapple guavas, Langsats/lanzones/longkongs, Mangosteens, Naranjillas/lulos, Paw paws, Tamarillos,) | 0163040 | European Union | 0.01* | 13/11/2014 | |
| Granate apples/pomegranates | 0163050 | European Union | 0.01* | 13/11/2014 | |
| Cherimoyas (Elephant apples, Ilamas, Mammey sapotes, Marmeladedos, Pulasans, Rambutans/hairy litchis, Sapodillas, Sweetsops/sugar apples, Wild sweetsops/custard apples,) | 0163060 | European Union | 0.01* | 13/11/2014 |