1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}imidazolidin-4-one

• ChemBase ID: 731557
• Molecular Formular: C8H10N4O2S2
• Molecular Mass: 258.3206
• Monoisotopic Mass: 258.02451758
• SMILES: N1(C(=O)CSc2sc(nn2)C)CNC(=O)C1
• Canonical SMILES: O=C1NCN(C1)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C8H10N4O2S2/c1-5-10-11-8(16-5)15-3-7(14)12-2-6(13)9-4-12/h2-4H2,1H3,(H,9,13)
• InChIKey: GOFBOLVJRNKBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}imidazolidin-4-one
• IUPAC Traditional name: 1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}imidazolidin-4-one
• Synonyms: 1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}imidazolidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.525327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1758305
• LogD (pH = 7.4): -1.1761128
• Log P: -1.1758245
• Molar Refractivity: 61.5539 cm^3
• Polarizability: 23.176304 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.89
• LOG S: -1.63
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3