TETRABUTYLTHIURAM MONOSULFIDE
General Information
| Mainterm | TETRABUTYLTHIURAM MONOSULFIDE |
| CAS Reg.No.(or other ID) | 93-73-2 |
| Regnum |
177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 13848065 |
| IUPAC Name | dibutylcarbamothioyl N,N-dibutylcarbamodithioate |
| InChI | InChI=1S/C18H36N2S3/c1-5-9-13-19(14-10-6-2)17(21)23-18(22)20(15-11-7-3)16-12-8-4/h5-16H2,1-4H3 |
| InChI Key | LEOJDCQCOZOLTQ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCN(CCCC)C(=S)SC(=S)N(CCCC)CCCC |
| Molecular Formula | C18H36N2S3 |
| Wikipedia | bis(dibutylthiocarbamoyl) sulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 376.68 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 14 |
| Complexity | 275.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 7 A A B 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 A A H A Q A A A A A C A D B A A Q C A A M A A A g E A A A A A A A A A A B A A A g A A A A I A A A A A A A A g A A E A A A A A A C 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 A = = |
| Topological Polar Surface Area | 96.0 |
| Monoisotopic Mass | 376.204 |
| Exact Mass | 376.204 |
| XLogP3 | None |
| XLogP3-AA | 6.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9389 |
| Human Intestinal Absorption | HIA+ | 0.9884 |
| Caco-2 Permeability | Caco2+ | 0.6065 |
| P-glycoprotein Substrate | Non-substrate | 0.6309 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6487 |
| Non-inhibitor | 0.8925 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6953 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7121 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8221 |
| CYP450 2D6 Substrate | Non-substrate | 0.7152 |
| CYP450 3A4 Substrate | Non-substrate | 0.7145 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7312 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5564 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8459 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5781 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7768 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6630 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7604 |
| Non-inhibitor | 0.7871 | |
| AMES Toxicity | Non AMES toxic | 0.9012 |
| Carcinogens | Non-carcinogens | 0.5180 |
| Fish Toxicity | High FHMT | 0.9837 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9696 |
| Honey Bee Toxicity | High HBT | 0.6544 |
| Biodegradation | Not ready biodegradable | 0.9702 |
| Acute Oral Toxicity | III | 0.8104 |
| Carcinogenicity (Three-class) | Non-required | 0.5857 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.3944 | LogS |
| Caco-2 Permeability | 1.3222 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1854 | LD50, mol/kg |
| Fish Toxicity | 1.7197 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8992 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Sulfenyl compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sulfenyl compounds |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Sulfenyl compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl). |
From ClassyFire