N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]thian-4-amine

• ChemBase ID: 828543
• Molecular Formular: C17H26N2S
• Molecular Mass: 290.46674
• Monoisotopic Mass: 290.18166984
• SMILES: N1(c2c(CCC1)cccc2)CCCNC1CCSCC1
• Canonical SMILES: S1CCC(CC1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C17H26N2S/c1-2-7-17-15(5-1)6-3-11-19(17)12-4-10-18-16-8-13-20-14-9-16/h1-2,5,7,16,18H,3-4,6,8-14H2
• InChIKey: ZTCPOBLUATWUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]thian-4-amine
• IUPAC Traditional name: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thian-4-amine
• Synonyms: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15154742
• LogD (pH = 7.4): 0.3380421
• Log P: 3.1139634
• Molar Refractivity: 90.4401 cm^3
• Polarizability: 34.811047 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: 3.46
• LOG S: -3.27
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5