POTASSIUM N-HYDROXYMETHYL-N-METHYLDITHIOCARBAMATE
General Information
| Mainterm | POTASSIUM N-HYDROXYMETHYL-N-METHYLDITHIOCARBAMATE |
| CAS Reg.No.(or other ID) | 51026-28-9 |
| Regnum |
176.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 23684807 |
| IUPAC Name | potassium;N-(hydroxymethyl)-N-methylcarbamodithioate |
| InChI | InChI=1S/C3H7NOS2.K/c1-4(2-5)3(6)7;/h5H,2H2,1H3,(H,6,7);/q;+1/p-1 |
| InChI Key | QDESFMLRHRZCSV-UHFFFAOYSA-M |
| Canonical SMILES | CN(CO)C(=S)[S-].[K+] |
| Molecular Formula | C3H6KNOS2 |
| Wikipedia | potassium N-hydroxymethyl-N-methyldithiocarbamate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 175.305 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 79.7 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B C I A B g Q 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 F g Q A C A A A A A A A A A Y C A A M A A g A 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 E 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 | 56.6 |
| Monoisotopic Mass | 174.953 |
| Exact Mass | 174.953 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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 | 2 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkanolamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organic alkali metal salt - Alkanolamine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic potassium salt - Organic salt - Organosulfur compound - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkanolamines. These are organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone. |
From ClassyFire