1,3-dimethyl-5-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)imidazolidine-2,4-dione

• ChemBase ID: 717119
• Molecular Formular: C10H14N4O3S
• Molecular Mass: 270.30816
• Monoisotopic Mass: 270.07866133
• SMILES: N1(C(=O)N(C(C1=O)Cc1nc(no1)CSC)C)C
• Canonical SMILES: CSCc1noc(n1)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C10H14N4O3S/c1-13-6(9(15)14(2)10(13)16)4-8-11-7(5-18-3)12-17-8/h6H,4-5H2,1-3H3
• InChIKey: NIZKZVUGFJQBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyl-5-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)imidazolidine-2,4-dione
• Synonyms: 1,3-dimethyl-5-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.498089
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32444912
• LogD (pH = 7.4): 0.3244488
• Log P: 0.32444912
• Molar Refractivity: 66.9445 cm^3
• Polarizability: 25.082178 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.12
• LOG S: -1.52
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4