1-[4-(thiomorpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione

• ChemBase ID: 673275
• Molecular Formular: C14H15N3O3S
• Molecular Mass: 305.3522
• Monoisotopic Mass: 305.08341236
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CCSCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C14H15N3O3S/c18-12-9-17(14(20)15-12)11-3-1-10(2-4-11)13(19)16-5-7-21-8-6-16/h1-4H,5-9H2,(H,15,18,20)
• InChIKey: FFIGVHBTSOACLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(thiomorpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 1-[4-(thiomorpholine-4-carbonyl)phenyl]imidazolidine-2,4-dione
• Synonyms: 1-[4-(4-thiomorpholinylcarbonyl)phenyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: -0.84
• LOG S: -2.02
• Polar Surface Area: 69.72 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.064493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09044811
• LogD (pH = 7.4): 0.08136928
• Log P: 0.09056524
• Molar Refractivity: 79.9523 cm^3
• Polarizability: 30.12395 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2