[4,4-bis(thiophen-2-yl)but-3-en-2-yl](ethyl)methylamine

• ChemBase ID: 1267
• Molecular Formular: C15H19NS2
• Molecular Mass: 277.44806
• Monoisotopic Mass: 277.09589161
• SMILES: s1c(/C(=C\C(N(CC)C)C)/c2sccc2)ccc1
• Canonical SMILES: CCN(C(/C=C(\c1cccs1)/c1cccs1)C)C
• InChI: InChI=1S/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3
• InChIKey: MORSAEFGQPDBKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4,4-bis(thiophen-2-yl)but-3-en-2-yl](ethyl)methylamine
• IUPAC Traditional name: ethylmethylthiambutene
• Synonyms: Ethylmethylthiambutene

Database IDs

• CAS Number: 441-61-2
• PubChem SID: 160964727; 46505584
• PubChem CID: 46424
• Chemspider ID: 42256
• DrugBank ID: DB01468
• Unique Ingredient Identifier: 722BFZ899Q
• Wikipedia Title: Ethylmethylthiambutene

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3867112
• LogD (pH = 7.4): 3.0066645
• Log P: 4.5569024
• Molar Refractivity: 91.4192 cm^3
• Polarizability: 31.475122 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.61
• LOG S: -3.61
• Solubility (Water): 6.76e-02 g/l

PROPERTIES

Pharmacology Properties

• Legal Status: Schedule I (US)

DETAILS

DrugBank - DB01468

• Drug Groups: illicit; experimental
• External Links: Wikipedia