1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)piperazine

• ChemBase ID: 115559
• Molecular Formular: C13H15FN4S2
• Molecular Mass: 310.4134032
• Monoisotopic Mass: 310.07221672
• SMILES: c1(sc(nn1)SCc1ccc(F)cc1)N1CCNCC1
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(s1)N1CCNCC1
• InChI: InChI=1S/C13H15FN4S2/c14-11-3-1-10(2-4-11)9-19-13-17-16-12(20-13)18-7-5-15-6-8-18/h1-4,15H,5-9H2
• InChIKey: FNJIRDJNIYKYNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)piperazine
• IUPAC Traditional name: 1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)piperazine
• Synonyms: 1-{5-[(4-fluorobenzyl)thio]-1,3,4-thiadiazol-2-yl}piperazine trifluoroacetate

Database IDs

• MDL Number: MFCD16661153
• PubChem SID: 162101402
• PubChem CID: 33677737

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20387007
• LogD (pH = 7.4): 1.8382145
• Log P: 3.0805216
• Molar Refractivity: 83.1569 cm^3
• Polarizability: 30.75527 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.084

Product Information

• Purity: 95+%
• Salt Data: CF3COOH