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

• ChemBase ID: 178501
• Molecular Formular: C16H22ClNS2
• Molecular Mass: 327.93558
• Monoisotopic Mass: 327.08821939
• SMILES: c1cc(sc1)/C(=C/C(N(CC)CC)C)/c1cccs1.Cl
• Canonical SMILES: CCN(C(/C=C(/c1cccs1)\c1cccs1)C)CC.Cl
• InChI: InChI=1S/C16H21NS2.ClH/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;1H
• InChIKey: AOBYZQVXPIBGCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4,4-bis(thiophen-2-yl)but-3-en-2-yl]diethylamine hydrochloride
• IUPAC Traditional name: diethylthiambutene hydrochloride
• Synonyms: 2-Acetamido-1,3,4-thiadiazole; 2-Acetylamino-1,3,4-thiadiazole; NSC 4729; N-1,3,4-Thiadiazol-2-ylacetamide

Database IDs

• CAS Number: 5393-55-5
• PubChem SID: 164234411
• PubChem CID: 8585

CALCULATED PROPERTIES

• 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

DETAILS

Toronto Research Chemicals - T343950

N-1,3,4-Thiadiazol-2-ylacetamide is an impurity of Acetazolamide (A161500). Acetazolamide impurity B.

REFERENCES

• Zarghi, A., et al.: J. Pharm. Biomed. Anal., 28, 169 (2002)
• Subbarao, D., et al.: J. Chromatogr., 67, 841 (2002)