3-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-[4-(methylsulfanyl)phenyl]urea

• ChemBase ID: 851632
• Molecular Formular: C16H22N2OS
• Molecular Mass: 290.42368
• Monoisotopic Mass: 290.14528433
• SMILES: C(=O)(N[C@@H]1[C@@H]2[C@H](CC1)CCC2)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C16H22N2OS/c1-20-13-8-6-12(7-9-13)17-16(19)18-15-10-5-11-3-2-4-14(11)15/h6-9,11,14-15H,2-5,10H2,1H3,(H2,17,18,19)/t11-,14-,15-/m0/s1
• InChIKey: WQAANRNSHYDCET-CQDKDKBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-[4-(methylsulfanyl)phenyl]urea
• IUPAC Traditional name: 3-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-[4-(methylsulfanyl)phenyl]urea
• Synonyms: N-[4-(methylthio)phenyl]-N'-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.608452
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.7168405
• LogD (pH = 7.4): 3.7168403
• Log P: 3.7168405
• Molar Refractivity: 85.4855 cm^3
• Polarizability: 32.658943 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 3.97
• LOG S: -4.71
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3