ISOPROPYL ISOTHIOCYANATE
General Information
| Mainterm | ISOPROPYL ISOTHIOCYANATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 2253-73-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 75263 |
| IUPAC Name | 2-isothiocyanatopropane |
| InChI | InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3 |
| InChI Key | VHBFEIBMZHEWSX-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)N=C=S |
| Molecular Formula | C4H7NS |
| Wikipedia | isopropyl isothiocyanate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 101.167 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 71.6 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B i A A B 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 A H A Q A A A A A C C j B A A Q C A A I A A A A k A A A A B 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 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 | 44.4 |
| Monoisotopic Mass | 101.03 |
| Exact Mass | 101.03 |
| XLogP3 | None |
| XLogP3-AA | 2.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9481 |
| Human Intestinal Absorption | HIA+ | 0.9326 |
| Caco-2 Permeability | Caco2+ | 0.5620 |
| P-glycoprotein Substrate | Non-substrate | 0.8955 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8545 |
| Non-inhibitor | 0.9874 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8639 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7081 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8006 |
| CYP450 2D6 Substrate | Non-substrate | 0.7994 |
| CYP450 3A4 Substrate | Non-substrate | 0.6928 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7750 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9278 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8712 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8042 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9509 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8659 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9865 |
| Non-inhibitor | 0.9550 | |
| AMES Toxicity | Non AMES toxic | 0.8446 |
| Carcinogens | Carcinogens | 0.6315 |
| Fish Toxicity | High FHMT | 0.6441 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8005 |
| Honey Bee Toxicity | High HBT | 0.8058 |
| Biodegradation | Not ready biodegradable | 0.9942 |
| Acute Oral Toxicity | II | 0.5257 |
| Carcinogenicity (Three-class) | Non-required | 0.5770 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2061 | LogS |
| Caco-2 Permeability | 1.2611 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4680 | LD50, mol/kg |
| Fish Toxicity | 2.2688 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9536 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Isothiocyanates |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isothiocyanates |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. |
From ClassyFire