Thiocyclam
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Basic Info
| Common Name | Thiocyclam(F05896) |
| 2D Structure | |
| FRCD ID | F05896 |
| CAS Number | 31895-21-3 |
| PubChem CID | 35970 |
| Formula | C5H11NS3 |
| IUPAC Name | N,N-dimethyltrithian-5-amine |
| InChI Key | DNVLJEWNNDHELH-UHFFFAOYSA-N |
| InChI | InChI=1S/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3 |
| Canonical SMILES | CN(C)C1CSSSC1 |
| Isomeric SMILES | CN(C)C1CSSSC1 |
| Synonyms |
Thiocyclam
N,N-dimethyl-1,2,3-trithian-5-amine
Thiocyclame
Sultamine
31895-21-3
5-(Dimethylamino)-1,2,3-trithiane
Thiocyclam [BSI:ISO]
N,N-Dimethyl-1,2,3-trithian-5-ylamine
Thiocyclame [ISO-French]
UNII-9YQ0903F7V
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Trithianes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Trithianes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Trithiane - Organic trisulfide - Tertiary aliphatic amine - Tertiary 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 trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 181.33 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Complexity | 80.3 |
| Monoisotopic Mass | 181.005 |
| Exact Mass | 181.005 |
| XLogP | 1.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9412 |
| Human Intestinal Absorption | HIA+ | 0.9121 |
| Caco-2 Permeability | Caco2+ | 0.5848 |
| P-glycoprotein Substrate | Non-substrate | 0.5924 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9154 |
| Non-inhibitor | 0.9960 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6130 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5955 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7863 |
| CYP450 2D6 Substrate | Non-substrate | 0.7312 |
| CYP450 3A4 Substrate | Non-substrate | 0.5877 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6843 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8379 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8748 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7649 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9523 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8760 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9100 |
| Non-inhibitor | 0.8934 | |
| AMES Toxicity | Non AMES toxic | 0.5840 |
| Carcinogens | Non-carcinogens | 0.7478 |
| Fish Toxicity | Low FHMT | 0.6891 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6478 |
| Honey Bee Toxicity | Low HBT | 0.5353 |
| Biodegradation | Not ready biodegradable | 0.9626 |
| Acute Oral Toxicity | III | 0.4542 |
| Carcinogenicity (Three-class) | Non-required | 0.7089 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9798 | LogS |
| Caco-2 Permeability | 1.3789 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6005 | LD50, mol/kg |
| Fish Toxicity | 2.1201 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0122 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rice | Korea | 00.1ppm |