DIBUTYLDITHIOCARBAMIC ACID
General Information
| Mainterm | DIBUTYLDITHIOCARBAMIC ACID |
| CAS Reg.No.(or other ID) | 150-11-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8685 |
| IUPAC Name | dibutylcarbamodithioic acid |
| InChI | InChI=1S/C9H19NS2/c1-3-5-7-10(9(11)12)8-6-4-2/h3-8H2,1-2H3,(H,11,12) |
| InChI Key | SZRLKIKBPASKQH-UHFFFAOYSA-N |
| Canonical SMILES | CCCCN(CCCC)C(=S)S |
| Molecular Formula | C9H19NS2 |
| Wikipedia | dibutyldithiocarbamic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 205.378 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 118.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y 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 Q E A A A A A A A A A A A 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 | 36.3 |
| Monoisotopic Mass | 205.096 |
| Exact Mass | 205.096 |
| XLogP3 | None |
| XLogP3-AA | 3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9716 |
| Human Intestinal Absorption | HIA+ | 0.9921 |
| Caco-2 Permeability | Caco2+ | 0.6394 |
| P-glycoprotein Substrate | Non-substrate | 0.6002 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7335 |
| Non-inhibitor | 0.9408 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6340 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8536 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8336 |
| CYP450 2D6 Substrate | Non-substrate | 0.6860 |
| CYP450 3A4 Substrate | Non-substrate | 0.6849 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6480 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6349 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8543 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8177 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6692 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6882 |
| Non-inhibitor | 0.7818 | |
| AMES Toxicity | Non AMES toxic | 0.8634 |
| Carcinogens | Non-carcinogens | 0.6671 |
| Fish Toxicity | High FHMT | 0.9814 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9867 |
| Honey Bee Toxicity | High HBT | 0.6792 |
| Biodegradation | Not ready biodegradable | 0.9443 |
| Acute Oral Toxicity | III | 0.6699 |
| Carcinogenicity (Three-class) | Non-required | 0.6070 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7049 | LogS |
| Caco-2 Permeability | 1.4997 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3951 | LD50, mol/kg |
| Fish Toxicity | 1.6141 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4311 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Not available |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organosulfur compounds |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond. |
From ClassyFire