N-{2-[methyl(phenyl)amino]propyl}thian-4-amine

• ChemBase ID: 319671
• Molecular Formular: C15H24N2S
• Molecular Mass: 264.42946
• Monoisotopic Mass: 264.16601978
• SMILES: N(c1ccccc1)(C(CNC1CCSCC1)C)C
• Canonical SMILES: CC(N(c1ccccc1)C)CNC1CCSCC1
• InChI: InChI=1S/C15H24N2S/c1-13(12-16-14-8-10-18-11-9-14)17(2)15-6-4-3-5-7-15/h3-7,13-14,16H,8-12H2,1-2H3
• InChIKey: IUIUESPLTQQHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[methyl(phenyl)amino]propyl}thian-4-amine
• IUPAC Traditional name: N-{2-[methyl(phenyl)amino]propyl}thian-4-amine
• Synonyms: N~2~-methyl-N~2~-phenyl-N~1~-(tetrahydro-2H-thiopyran-4-yl)propane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23148479
• LogD (pH = 7.4): 0.49610722
• Log P: 2.9861214
• Molar Refractivity: 82.0829 cm^3
• Polarizability: 31.938587 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.94
• LOG S: -2.63
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5