1-(4-cyclohexylphenyl)-3-(1,1-dioxo-1λ6-thiolan-3-yl)-3-ethylurea

• ChemBase ID: 760934
• Molecular Formular: C19H28N2O3S
• Molecular Mass: 364.50222
• Monoisotopic Mass: 364.18206377
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2ccc(cc2)C2CCCCC2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)Nc1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C19H28N2O3S/c1-2-21(18-12-13-25(23,24)14-18)19(22)20-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h8-11,15,18H,2-7,12-14H2,1H3,(H,20,22)
• InChIKey: ZTYNCKVOFGVTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyclohexylphenyl)-3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethylurea
• IUPAC Traditional name: 1-(4-cyclohexylphenyl)-3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethylurea
• Synonyms: N'-(4-cyclohexylphenyl)-N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.677197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5766435
• LogD (pH = 7.4): 2.5766435
• Log P: 2.5766437
• Molar Refractivity: 100.8823 cm^3
• Polarizability: 39.245056 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.35
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4