Methabenzthiazuron
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Basic Info
| Common Name | Methabenzthiazuron(F05933) |
| 2D Structure | |
| FRCD ID | F05933 |
| CAS Number | 18691-97-9 |
| PubChem CID | 29216 |
| Formula | C10H11N3OS |
| IUPAC Name | 1-(1,3-benzothiazol-2-yl)-1,3-dimethylurea |
| InChI Key | RRVIAQKBTUQODI-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) |
| Canonical SMILES | CNC(=O)N(C)C1=NC2=CC=CC=C2S1 |
| Isomeric SMILES | CNC(=O)N(C)C1=NC2=CC=CC=C2S1 |
| Synonyms |
1,3-Dimethyl-3-(2-benzothiazolyl)urea
Methabenzthiazuron
18691-97-9
Metabenzthiazuron
Methbenzthiazuron
TRIBUNIL
Preparation 5633
Caswell No. 081B
Bayer 5633
Urea, N-2-benzothiazolyl-N,N'-dimethyl-
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Benzothiazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzothiazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1,3-benzothiazole - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Carbonic acid derivative - Urea - Azacycle - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 221.278 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 249 |
| Monoisotopic Mass | 221.062 |
| Exact Mass | 221.062 |
| XLogP | 1.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9546 |
| Human Intestinal Absorption | HIA+ | 0.9669 |
| Caco-2 Permeability | Caco2+ | 0.5761 |
| P-glycoprotein Substrate | Non-substrate | 0.8482 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7956 |
| Non-inhibitor | 0.5945 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8779 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4855 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7217 |
| CYP450 2D6 Substrate | Non-substrate | 0.8097 |
| CYP450 3A4 Substrate | Non-substrate | 0.6017 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9648 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5786 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9580 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8118 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8406 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7419 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9689 |
| Non-inhibitor | 0.8381 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8930 |
| Fish Toxicity | High FHMT | 0.7865 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8332 |
| Honey Bee Toxicity | Low HBT | 0.7196 |
| Biodegradation | Not ready biodegradable | 0.9875 |
| Acute Oral Toxicity | III | 0.7953 |
| Carcinogenicity (Three-class) | Non-required | 0.4308 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1644 | LogS |
| Caco-2 Permeability | 1.4806 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9783 | LD50, mol/kg |
| Fish Toxicity | 1.6261 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3505 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Cashew nuts | 0120030 | European Union | 0.02* | 21/10/2011 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.02* | 21/10/2011 | |
| Pine nut kernels (Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels ... | 0120090 | European Union | 0.02* | 21/10/2011 | |
| Carambolas (Ambarellas, Aonlas/Indian gooseberries, Babacos, Bilimbis, Cashew apples, Indian jujubes/bers, Jaboticabas, Malay pommarosas/pomeracs, Malayan mombins, Maprangs/marian plums, Natal plum... | 0161050 | European Union | 0.01* | 21/10/2011 | |
| Spring onions/green onions and Welsh onions (Tree onions/Egyptian walking onions, Green garlic,) | 0220040 | European Union | 0.02* | 21/10/2011 | |
| Tomatoes (Alkekengi/Chinese lanterns/ground cherries, Cape gooseberries, Cherry tomatoes, Dwarf Cape gooseberries/strawberry tomatoes, Gojiberries/wolfberries, Gojiberries/wolfberries, Litchi tomat... | 0231010 | European Union | 0.01* | 21/10/2011 | |
| Purslanes (Agretti, Glassworts/samphires, Rock samphires, Sea asters, Sea lavenders, Winter purslanes/miner's lettuces, Karkallas/Hottentot figs/Iceplant leaves,) | 0252020 | European Union | 0.01* | 21/10/2011 | |
| Celery leaves (Angelica (leaves and stems), Burnet, Caraway leaves, Coriander leaves, Culantro/false coriander leaves, Dill leaves, Fennel leaves, Fenugreek leaves, Herb of grace/rue, Lovage leaves... | 0256030 | European Union | 0.01* | 21/10/2011 | |
| Basil and edible flowers (Apple mint, Asiatic pennywort, Bergamot mint/eau-de-Cologne mint, Corsican mint, Courgette (edible flowers), Gingermint, Greek bush basil, Hoary basil, Holy basil/tulsi, L... | 0256080 | European Union | 0.01* | 21/10/2011 | |
| Wild fungi (Ceps/porcino mushrooms, Chanterelles, Hedgehog mushrooms, Horns of plenty/black trumpets, Morels, Périgord black truffles, Piemont white truffles, Saint George's mushrooms, Scotch bonne... | 0280020 | European Union | 0.01* | 21/10/2011 | |
| Beans (Azuki beans, Black eyed peas/cowpeas, Broad beans/fava beans/horse beans/tic beans, Borlotti beans/cannelini beans/common beans/flageolets/French beans/slicing beans/snap beans, Ervils/lenti... | 0300010 | European Union | 0.01* | 21/10/2011 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 21/10/2011 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 21/10/2011 | |
| Table olives (Chinese black olives, Chinese white olives, Desert dates,) | 0161030 | European Union | 0.01* | 21/10/2011 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 21/10/2011 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 21/10/2011 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 21/10/2011 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.01* | 21/10/2011 | |
| Others (2) | 0110990 | European Union | 0.01* | 21/10/2011 | |
| Tree nuts | 0120000 | European Union | 0.02* | 21/10/2011 |