3-cyclopropyl-1-(4-methanesulfonylphenyl)-3-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase ID: 567277
• Molecular Formular: C17H20N2O3S2
• Molecular Mass: 364.4823
• Monoisotopic Mass: 364.09153451
• SMILES: C(=O)(N(C1CC1)Cc1sc(cc1)C)Nc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(s1)C)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H20N2O3S2/c1-12-3-8-15(23-12)11-19(14-6-7-14)17(20)18-13-4-9-16(10-5-13)24(2,21)22/h3-5,8-10,14H,6-7,11H2,1-2H3,(H,18,20)
• InChIKey: YOHKWNIOSTYEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-(4-methanesulfonylphenyl)-3-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC Traditional name: 3-cyclopropyl-1-(4-methanesulfonylphenyl)-3-[(5-methylthiophen-2-yl)methyl]urea
• Synonyms: N-cyclopropyl-N'-[4-(methylsulfonyl)phenyl]-N-[(5-methyl-2-thienyl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.518178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.913851
• LogD (pH = 7.4): 2.913848
• Log P: 2.9138513
• Molar Refractivity: 97.1647 cm^3
• Polarizability: 37.158863 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.22
• LOG S: -3.75
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5