5-[(4-hydroxyphenyl)methyl]-3-phenyl-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 134022
• Molecular Formular: C16H14N2O2S
• Molecular Mass: 298.35956
• Monoisotopic Mass: 298.0775987
• SMILES: c1ccc(cc1)N1C(=O)C(NC1=S)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CC1NC(=S)N(C1=O)c1ccccc1
• InChI: InChI=1S/C16H14N2O2S/c19-13-8-6-11(7-9-13)10-14-15(20)18(16(21)17-14)12-4-2-1-3-5-12/h1-9,14,19H,10H2,(H,17,21)
• InChIKey: LCFDDJINTNHAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-hydroxyphenyl)methyl]-3-phenyl-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 5-[(4-hydroxyphenyl)methyl]-3-phenyl-2-sulfanylideneimidazolidin-4-one
• Synonyms: PTH-tyrosine

Database IDs

• CAS Number: 4332-95-0
• MDL Number: MFCD00027415
• PubChem SID: 162228299; 24898378
• PubChem CID: 2872399

CALCULATED PROPERTIES

• Acid pKa: 9.500849
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2427657
• LogD (pH = 7.4): 3.2393994
• Log P: 3.2428088
• Molar Refractivity: 84.8051 cm^3
• Polarizability: 32.938824 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: NJ0730000
• German water hazard class: 3
• Storage Temperature: -20°C