6-(4-phenylpiperazin-1-yl)pyrimidine-4-thiol

• ChemBase ID: 114443
• Molecular Formular: C14H16N4S
• Molecular Mass: 272.36864
• Monoisotopic Mass: 272.10956753
• SMILES: c1(N2CCN(CC2)c2ccccc2)cc(ncn1)S
• Canonical SMILES: Sc1ncnc(c1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C14H16N4S/c19-14-10-13(15-11-16-14)18-8-6-17(7-9-18)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,15,16,19)
• InChIKey: PERDYKFUNVFJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-phenylpiperazin-1-yl)pyrimidine-4-thiol
• IUPAC Traditional name: 6-(4-phenylpiperazin-1-yl)pyrimidine-4-thiol
• Synonyms: 6-(4-phenylpiperazin-1-yl)pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD16652780
• PubChem SID: 162099444
• PubChem CID: 45496276

CALCULATED PROPERTIES

• Acid pKa: 7.709462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1732616
• LogD (pH = 7.4): 3.0127244
• Log P: 3.1781414
• Molar Refractivity: 82.3363 cm^3
• Polarizability: 30.103306 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.96

Product Information

• Purity: 95+%