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

• ChemBase ID: 114446
• Molecular Formular: C14H15ClN4S
• Molecular Mass: 306.8137
• Monoisotopic Mass: 306.07059518
• SMILES: c1(N2CCN(c3ccc(cc3)Cl)CC2)cc(ncn1)S
• Canonical SMILES: Clc1ccc(cc1)N1CCN(CC1)c1ncnc(c1)S
• InChI: InChI=1S/C14H15ClN4S/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: VWWJHSUTBOWCEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652783
• PubChem SID: 162099446
• PubChem CID: 45496278

CALCULATED PROPERTIES

• Acid pKa: 7.615901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7783866
• LogD (pH = 7.4): 3.5856073
• Log P: 3.782186
• Molar Refractivity: 87.1411 cm^3
• Polarizability: 31.961296 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.552

Product Information

• Purity: 95+%