N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1,4-dithiepan-6-amine

• ChemBase ID: 548651
• Molecular Formular: C13H22N2S3
• Molecular Mass: 302.52218
• Monoisotopic Mass: 302.09451171
• SMILES: n1c(c(sc1CCC)CNC1CSCCSC1)C
• Canonical SMILES: CCCc1sc(c(n1)C)CNC1CSCCSC1
• InChI: InChI=1S/C13H22N2S3/c1-3-4-13-15-10(2)12(18-13)7-14-11-8-16-5-6-17-9-11/h11,14H,3-9H2,1-2H3
• InChIKey: QUVFLSPKRQNOMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1,4-dithiepan-6-amine
• IUPAC Traditional name: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1,4-dithiepan-6-amine
• Synonyms: 1,4-dithiepan-6-yl[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 84.918 cm^3
• Polarizability: 33.270866 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15175997
• LogD (pH = 7.4): 1.5107313
• Log P: 2.6759758

供应商提供(Chembridge)

• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1
• Log P: 3.25
• LOG S: -3.17