6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4-thiol

• ChemBase ID: 114444
• Molecular Formular: C14H15FN4S
• Molecular Mass: 290.3591032
• Monoisotopic Mass: 290.10014572
• SMILES: c1(N2CCN(c3ccc(cc3)F)CC2)cc(ncn1)S
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)c1ncnc(c1)S
• InChI: InChI=1S/C14H15FN4S/c15-11-1-3-12(4-2-11)18-5-7-19(8-6-18)13-9-14(20)17-10-16-13/h1-4,9-10H,5-8H2,(H,16,17,20)
• InChIKey: DTSWNECYCFVWAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4-thiol
• IUPAC Traditional name: 6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4-thiol
• Synonyms: 6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD16652781
• PubChem SID: 162099743
• PubChem CID: 45496277

CALCULATED PROPERTIES

• Acid pKa: 7.577897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3165948
• LogD (pH = 7.4): 3.1103795
• Log P: 3.3208432
• Molar Refractivity: 82.5527 cm^3
• Polarizability: 29.77343 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.113

Product Information

• Purity: 95+%