3-(1H-indol-5-yl)-1-methyl-1-(thian-4-yl)urea

• ChemBase ID: 602680
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: C(=O)(N(C1CCSCC1)C)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N(C1CCSCC1)C)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C15H19N3OS/c1-18(13-5-8-20-9-6-13)15(19)17-12-2-3-14-11(10-12)4-7-16-14/h2-4,7,10,13,16H,5-6,8-9H2,1H3,(H,17,19)
• InChIKey: WKLWEBJZXYMDCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-5-yl)-1-methyl-1-(thian-4-yl)urea
• IUPAC Traditional name: 3-(1H-indol-5-yl)-1-methyl-1-(thian-4-yl)urea
• Synonyms: N'-1H-indol-5-yl-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197518
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.276185
• LogD (pH = 7.4): 2.2761843
• Log P: 2.276185
• Molar Refractivity: 84.9307 cm^3
• Polarizability: 33.09348 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 1.99
• LOG S: -3.01
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2