9H-fluoren-9-ylmethyl 4-carbamothioylpiperidine-1-carboxylate

• ChemBase ID: 300125
• Molecular Formular: C21H22N2O2S
• Molecular Mass: 366.47658
• Monoisotopic Mass: 366.14019895
• SMILES: C(=S)(N)C1CCN(CC1)C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: NC(=S)C1CCN(CC1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H22N2O2S/c22-20(26)14-9-11-23(12-10-14)21(24)25-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19H,9-13H2,(H2,22,26)
• InChIKey: URQBPQRQAPSGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl 4-carbamothioylpiperidine-1-carboxylate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl 4-carbamothioylpiperidine-1-carboxylate
• Synonyms: 1-Fmoc-piperidine-4-thiocarboxamide

Database IDs

• MDL Number: MFCD22988962

CALCULATED PROPERTIES

• Acid pKa: 12.644211
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3782833
• LogD (pH = 7.4): 3.3782854
• Log P: 3.3782833
• Molar Refractivity: 107.0903 cm^3
• Polarizability: 42.89535 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%