4-(2-fluorophenyl)piperazine-1-carbothioamide

• ChemBase ID: 270016
• Molecular Formular: C11H14FN3S
• Molecular Mass: 239.3123632
• Monoisotopic Mass: 239.08924668
• SMILES: C(=S)(N1CCN(c2c(F)cccc2)CC1)N
• Canonical SMILES: NC(=S)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C11H14FN3S/c12-9-3-1-2-4-10(9)14-5-7-15(8-6-14)11(13)16/h1-4H,5-8H2,(H2,13,16)
• InChIKey: SVMJPWGWRQPXOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenyl)piperazine-1-carbothioamide
• IUPAC Traditional name: 4-(2-fluorophenyl)piperazine-1-carbothioamide
• Synonyms: 4-(2-fluorophenyl)piperazine-1-carbothioamide

Database IDs

• MDL Number: MFCD12806439
• PubChem SID: 164325926
• PubChem CID: 50989606

CALCULATED PROPERTIES

• Acid pKa: 14.744043
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8543291
• LogD (pH = 7.4): 1.8543295
• Log P: 1.8543296
• Molar Refractivity: 67.6919 cm^3
• Polarizability: 25.309467 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.758

Product Information

• Purity: 95%