Noxytiolin

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Noxytiolin are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Noxytiolin?

The molecule Noxytiolin presents a molecular formula of C3H8N2OS and its IUPAC name is 1-(hydroxymethyl)-3-methylthiourea.

Noxytiolin is a molecule that is being studied for its potential use in treating Alzheimer's disease. Noxytiolin is a derivative of the noxious gas phosgene, and it works by inhibiting the activity of an enzyme called acetylcholinesterase. This enzyme is responsible for breaking down the neurotransmitter acetylcholine, which is essential for memory and learning. By inhibiting the activity of this enzyme, Noxytiolin may help to preserve the levels of acetylcholine in the brain, and thus improve cognitive function in patients with Alzheimer's disease. Noxytiolin is still in the early stages of development, and further research is needed to determine its safety and efficacy..

3D structure

Cartesian coordinates

Geometry of Noxytiolin in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Noxytiolin JLMHZVYLAQPMOZ-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Noxytiolin

 

Molecule descriptors

 
IUPAC name1-(hydroxymethyl)-3-methylthiourea
InChI codeInChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7)
InChI KeyJLMHZVYLAQPMOZ-UHFFFAOYSA-N
SMILESCNC(=S)NCO

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • 1-(Hydroxymethyl)-3-methyl-2-thiourea
  • 1-(hydroxymethyl)-3-methylthiourea
  • 1-Hydroxymethyl-3-methyl-2-thiourea
  • 15599-39-0
  • 2,4-dichloro-5-(chlorosulphonyl)benzoicacid
  • 4DN3AF1FU6
  • BRN 2323080
  • CS-0082755
  • D07426
  • DB13838
  • FT-0693781
  • Gynaflex
  • HY-121570
  • N-(Hydroxymethyl)-N'-methylthiourea
  • Noxitiolinum
  • Noxitolina
  • Noxyflex
  • Noxyflex S
  • Noxythiolin
  • Noxythioline
  • Noxytiolin
  • Noxytiolin (INN)
  • Noxytioline
  • Noxytiolinum
  • Q7067325
  • Thiourea, N-(hydroxymethyl)-N'-methyl-
  • Urea, 1-(hydroxymethyl)-3-methyl-2-thio-

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC1482128
  • UNII-4DN3AF1FU6
  • AKOS006239550
  • DTXSID20166011
  • CHEMBL2106441
  • CHEBI:134756
  • EINECS 239-679-5
  • SCHEMBL171505

Physico-Chemical properties

IUPAC name1-(hydroxymethyl)-3-methylthiourea
Molecular formulaC3H8N2OS
Molecular weight120.173
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity31.09
LogP-0.2
Topological polar surface area76.4

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.