3-Methylthiofentanyl
Basic information
- CAS
86052-04-2- Standard SMILES
CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1C- InChIKey
SRARDYUHGVMEQI-UHFFFAOYSA-N- Molecular formula
- C21H28N2OS
- Average molar mass
- 356.5 g/mol
- Monoisotopic mass
- 356.19223469
Overview
3-methylthiofentanyl is a piperidine compound having a (2-thienyl)ethyl substituent at the 1-position, a methyl group at the 3-position and an N-phenylpropanamido group at the 4-position. It has a role as an opioid analgesic. It is an anilide, a member of piperidines, a member of thiophenes and a monocarboxylic acid amide.
Names & identifiers
- Preferred name
- 3-Methylthiofentanyl
- IUPAC
- N-[3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
- English name
- 3-Methylthio Fentanyl
- Molecular formula
- C21H28N2OS
- Molecular weight
- 356.52
Names & synonyms
3-Methylthiofentanyl86052-04-23-Methyl-thiofentanylCHEBI:53763DTXSID60861311Propanamide, N-(3-methyl-1-(2-(2-thienyl)ethyl)-4-piperidinyl)-N-phenyl-C9C204973MN-(3-Methyl-1-(2-thienyl)ethyl-4-piperidinyl)-N-phenylpropanamideN-{3-methyl-1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}-N-phenylpropanamideN-{3-methyl-1-[2-(2-thienyl)ethyl]piperidin-4-yl}-N-phenylpropanamide3-MethylthiofentanilN-(3-methyl-1-(2-(2-thienyl)ethyl)piperidin-4-yl)-N-phenylpropanamide
Show more names
3-Methylthio Fentanyl3-Methylthiofentanyl (1mg/ml in Methanol)N-[3-Methyl-1-[2-(2-thienyl)ethyl]-4-piperidinyl]-N-phenylpropanamideN-[3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamidePropanamide, N-[3-methyl-1-[2-(2-thienyl)ethyl]-4-piperidinyl]-N-phenyl-
N-(3-methyl-1-(2-(thiophen-2-yl)ethyl)piperidin-4-yl)-N-phenylpropanamideJ472.964ARefChem:504365IDS-NM-024DTXCID00197323IDS-NM-024(SECT.3)3-Methylthiofentanyl (1.0 mg/mL in Methanol)3-Methylthio Fentanyl (1mg/ml in Acetonitrile)
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 424
Experimental & physicochemical properties
Drugs
DEA NFLIS-Drug Category -> Fentanyl and Fentanyl-related
DEA Schedule I Controlled Substance -> Opiates
Physicochemical properties
- Boiling point
- 474 · 474.0±40.0 °C(Predicted)
- Density
- 1.118 · 1.118±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Controlled Substance, -20°C Freezer
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Low-Melting Solid to Solid
- pka
- 8.53 · 8.53±0.20(Predicted)
- color
- Pale Yellow to Beige
- FDA UNII
- 9 C204973M · C9C204973M
- DEA Controlled Substances
- 9833 CSA · CSCN: 9833CSA SCH: Schedule INARC: Yes
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationDEA schedule I controlled substance
Safety data
- DEA Controlled Substances
- CSCN: 9833CSA SCH: Schedule INARC: Yes
Chemistry & industry
Pharmacology
Mechanism of Action3-Methylthiofentanyl binds to the mu, delta, and kappa opioid receptors. These ultimately lead to decreased pain sensation as well as a number of side effects, such as euphoria, sedation, depressed breathing.
Metabolite Pathways3-Methylthiofentanyl Action Pathway
Applications
UsesA Fentanyl analog. Controlled Substance
Additional notes
DefinitionChEBI: A piperidine compound having a (2-thienyl)ethyl substituent at the 1-position, a methyl group at the 3-position and an N-phenylpropanamido group at the 4-position.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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