N-methyl-N-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}thian-4-amine

• ChemBase ID: 665681
• Molecular Formular: C16H26N2S2
• Molecular Mass: 310.52104
• Monoisotopic Mass: 310.15374084
• SMILES: s1c(ccc1CN1CCCC1)CN(C1CCSCC1)C
• Canonical SMILES: CN(C1CCSCC1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C16H26N2S2/c1-17(14-6-10-19-11-7-14)12-15-4-5-16(20-15)13-18-8-2-3-9-18/h4-5,14H,2-3,6-13H2,1H3
• InChIKey: FIYWUQADSJUDNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}thian-4-amine
• IUPAC Traditional name: N-methyl-N-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}thian-4-amine
• Synonyms: N-methyl-N-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.2618904
• LogD (pH = 7.4): -0.2279723
• Log P: 3.159818
• Molar Refractivity: 91.8115 cm^3
• Polarizability: 35.7375 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.72
• LOG S: -2.78
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5