N-(4-ethoxyphenyl)-4-(hydroxydiphenylmethyl)piperidine-1-carbothioamide

• ChemBase ID: 154583
• Molecular Formular: C27H30N2O2S
• Molecular Mass: 446.6043
• Monoisotopic Mass: 446.20279921
• SMILES: CCOc1ccc(cc1)NC(=S)N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: CCOc1ccc(cc1)NC(=S)N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C27H30N2O2S/c1-2-31-25-15-13-24(14-16-25)28-26(32)29-19-17-23(18-20-29)27(30,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23,30H,2,17-20H2,1H3,(H,28,32)
• InChIKey: PMEQBGAGFZDWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethoxyphenyl)-4-(hydroxydiphenylmethyl)piperidine-1-carbothioamide
• IUPAC Traditional name: N-(4-ethoxyphenyl)-4-(hydroxydiphenylmethyl)piperidine-1-carbothioamide
• Synonyms: N-(4-Ethoxyphenyl)-4-(hydroxydiphenylmethyl)-1-piperidinecarbothioamide; SID 17507305; SF-11

Database IDs

• CAS Number: 443292-81-7
• MDL Number: MFCD03032390
• PubChem SID: 162248721
• PubChem CID: 2936384

CALCULATED PROPERTIES

• Acid pKa: 9.370538
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.4861364
• LogD (pH = 7.4): 5.4818
• Log P: 5.4861917
• Molar Refractivity: 136.1221 cm^3
• Polarizability: 52.399975 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL
• Apperance: white to off-white powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C27H30N2O2S

DETAILS

Sigma Aldrich - S6701

Biochem/physiol Actions
SF-11 is a potent, selective NPY Y2 receptor antagonist; brain-penetrant.