Basic information
- CAS
86-14-6- Standard SMILES
CCN(CC)C(C)C=C(c1cccs1)c1cccs1- InChIKey
CBYWMRHUUVRIAF-UHFFFAOYSA-N- Molecular formula
- C16H21NS2
- Average molar mass
- 291.5 g/mol
- Monoisotopic mass
- 291.11154202
Names & identifiers
- Preferred name
- Diethylthiambutene
- IUPAC
- N,N-diethyl-4,4-dithiophen-2-ylbut-3-en-2-amine
- English name
- Diethylthiambutene
- Molecular formula
- C16H21NS2
- Molecular weight
- 291.47
Names & synonyms
DiethylthiambuteneDietiltiambutenoNIH-4185Dietiltiambutene86-14-6191C49DiethylthiambutenumAcscn-96163-Buten-2-amine, N,N-diethyl-4,4-di-2-thienyl-3-Diethylamino-1,1-di-(2'-thienyl)-1-butene2Z91X9052ODTXSID30861666
Show more names
ThiambuteneDiethibutinBrn 0086002CBYWMRHUUVRIAF-UHFFFAOYSA-N
[4,4-bis(thiophen-2-yl)but-3-en-2-yl]diethylamine(4,4-bis(thiophen-2-yl)but-3-en-2-yl)diethylamineRefChem:1083541DTXCID70810557Themalon3-Diethylamino-1,1-di(2'-thienyl)-1-butene3-Diethylamino-1,1-dithienylbut-1-ene3-Diethylamino-1,1-bis(2-thienyl)-1-butene
Database identifiers
- CAS
86-14-6- PubChem CID
- 6833
- DTXSID
DTXSID30861666- ChEMBL
CHEMBL2106573- UNII
- 2Z91X9052O
- Nikkaji
- J4.934D
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 281
Physicochemical properties
- Boiling point
- 0.03 · bp0.03 122-128°
- Density
- 1.095 · 1.095±0.06 g/cm3(Predicted)
- pka
- 8.99 · 8.99±0.25(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 2 Z91X9052O · 2Z91X9052O
- Toxicity
- 50 i.p · LD50 i.p. in mice: 90 mg/kg (McKenzie, Beechey)
- DEA Controlled Substances
- 9616 CSA · CSCN: 9616CSA SCH: Schedule INARC: Yes
Safety & regulation
Safety data
- Toxicity
- LD50 i.p. in mice: 90 mg/kg (McKenzie, Beechey)
- DEA Controlled Substances
- CSCN: 9616CSA SCH: Schedule INARC: Yes
Chemistry & industry
Applications
UsesDiethylthiambutene is an opioid analgesic drug used in veterinary medicine as an anesthetic.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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