Dimethylthiambutene
Basic information
- CAS
524-84-5- Standard SMILES
CC(C=C(c1cccs1)c1cccs1)N(C)C- InChIKey
CANBGVXYBPOLRR-UHFFFAOYSA-N- Molecular formula
- C14H17NS2
- Average molar mass
- 263.4 g/mol
- Monoisotopic mass
- 263.08024189
Overview
Dimethylthiambutene is N,N-Dimethylbut-3-en-2-amine in which each of the hydrogens at position 4 is substituted by a 2-thienyl group. An opioid analgesic drug, it is controlled under the UN Single Convention on Narcotic Drugs (1961), but is used in veterinary medicine, particularly in Japan. It has a role as an opioid analgesic. It is a member of thiophenes and a tertiary amine.
Names & identifiers
- Preferred name
- Dimethylthiambutene
- IUPAC
- N,N-dimethyl-4,4-dithiophen-2-ylbut-3-en-2-amine
- English name
- Dimethylthiambutene
- Molecular formula
- C14H17NS2
- Molecular weight
- 263.42
Names & synonyms
DimethylthiambuteneDimethibutinOhtonKobatonDimetiltiambutenoAminobuteneTakatonDimetiltiambuteneDimethylthiambutenum3-Dimethylamino-1,1-di-(2'-thienyl)-1-buteneN,N,1-Trimethyl-3,3-di-2-thienylallylamine3-Dimethylamino-1,1-bis(2-thienyl)-1-butene
Show more names
CANBGVXYBPOLRR-UHFFFAOYSA-N3-Buten-2-amine, N,N-dimethyl-4,4-di-2-thienyl-dimethyl-[1-methyl-3,3-bis(2-thienyl)allyl]amine
Dimetiltiambutene [DCIT]N,N,1-Trimethyl-3,3-di(2-thienyl)-2-propenylamineNIH-4542338C48Dimetiltiambuteno [INN-Spanish]Acscn-9619Dimethylthiambutenum [INN-Latin]Dimethylthiambutene [INN:BAN:DCF]
Database identifiers
- CAS
524-84-5- PubChem CID
- 10668
- DTXSID
DTXSID50862115- ChEMBL
CHEMBL2106265- ChEBI
CHEBI:59781- UNII
- 915D88LM9O
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 257
Experimental & physicochemical properties
Drugs
DEA NFLIS-Drug Category -> Narcotic Analgesics
DEA Schedule I Controlled Substance -> Opiates
Melting Point< 25 °C
Physicochemical properties
- Melting point
- 25 °C · <25 °C
- Boiling point
- 0.05 · bp0.05 123-125°; bp3 157-158°
- Density
- 1.13 · 1.130±0.06 g/cm3(Predicted)
- pka
- 7.96 · 7.96±0.50(Predicted)
- FDA UNII
- 915 D88LM9O · 915D88LM9O
- Toxicity
- 50 in · LD50 in mice (mg/10 kg): 1.21 s.c.; in dogs (mg/kg): 20.3 i.v. (Kase)
- DEA Controlled Substances
- 9619 CAS · CSCN: 9619CAS SCH: INARC: Y
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
- Toxicity
- LD50 in mice (mg/10 kg): 1.21 s.c.; in dogs (mg/kg): 20.3 i.v. (Kase)
- DEA Controlled Substances
- CSCN: 9619CAS SCH: INARC: Y
Chemistry & industry
Pharmacology
Metabolite PathwaysDimethylthiambutene Action Pathway
Applications
UsesAn opioid analgesic drug, Dimethylthiambutene can be used in veterinary medicine.
Additional notes
DefinitionChEBI: N,N-Dimethylbut-3-en-2-amine in which each of the hydrogens at position 4 is substituted by a 2-thienyl group. An opioid analgesic drug, it is controlled under the UN Single Convention on Narcotic Drugs (1961), but is sed in veterinary medicine, particularly in Japan.
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