4,5-dihydroxy-1-phenylimidazolidine-2-thione

• ChemBase ID: 120456
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: C1(=S)N(C(C(N1)O)O)c1ccccc1
• Canonical SMILES: OC1C(O)NC(=S)N1c1ccccc1
• InChI: InChI=1S/C9H10N2O2S/c12-7-8(13)11(9(14)10-7)6-4-2-1-3-5-6/h1-5,7-8,12-13H,(H,10,14)
• InChIKey: FIQRVISCOFLUSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydroxy-1-phenylimidazolidine-2-thione
• IUPAC Traditional name: 4,5-dihydroxy-1-phenylimidazolidine-2-thione
• Synonyms: 4,5-dihydroxy-1-phenylimidazolidine-2-thione

Database IDs

• PubChem SID: 162214809
• PubChem CID: 2771896

CALCULATED PROPERTIES

• Acid pKa: 11.72901
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.95504
• LogD (pH = 7.4): 0.95502055
• Log P: 0.9550495
• Molar Refractivity: 55.692 cm^3
• Polarizability: 22.069529 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true