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

• ChemBase ID: 1320
• Molecular Formular: C16H21NS2
• Molecular Mass: 291.47464
• Monoisotopic Mass: 291.11154168
• SMILES: s1c(/C(=C\C(N(CC)CC)C)/c2sccc2)ccc1
• Canonical SMILES: CCN(C(/C=C(\c1cccs1)/c1cccs1)C)CC
• InChI: InChI=1S/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3
• InChIKey: CBYWMRHUUVRIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4,4-bis(thiophen-2-yl)but-3-en-2-yl]diethylamine
• IUPAC Traditional name: diethylthiambutene
• Synonyms: Diethylthiambutene

Database IDs

• CAS Number: 86-14-6
• PubChem SID: 160964780; 46507304
• PubChem CID: 6833
• Chemspider ID: 6572
• DrugBank ID: DB01533
• Unique Ingredient Identifier: 2Z91X9052O
• Wikipedia Title: Diethylthiambutene

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6178688
• LogD (pH = 7.4): 3.0968957
• Log P: 4.9137106
• Molar Refractivity: 96.1678 cm^3
• Polarizability: 33.319324 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.15
• LOG S: -3.73
• Solubility (Water): 5.39e-02 g/l

PROPERTIES

Physical Property

• Melting Point: 152-153 °C (305.6-307.4°F)

Pharmacology Properties

• Legal Status: Schedule I (US)

DETAILS

DrugBank - DB01533

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