N-ethyl[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]carbothioamide

• ChemBase ID: 182489
• Molecular Formular: C13H24N2OS
• Molecular Mass: 256.40746
• Monoisotopic Mass: 256.1609344
• SMILES: N12[C@@H]([C@H](COC(=S)NCC)CCC1)CCCC2
• Canonical SMILES: CCNC(=S)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C13H24N2OS/c1-2-14-13(17)16-10-11-6-5-9-15-8-4-3-7-12(11)15/h11-12H,2-10H2,1H3,(H,14,17)/t11-,12+/m0/s1
• InChIKey: YRHAROJFNDZGKJ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]carbothioamide
• IUPAC Traditional name: N-ethyl[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]carbothioamide

Database IDs

• PubChem SID: 164238399
• PubChem CID: 11872334

CALCULATED PROPERTIES

• Acid pKa: 8.652834
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7655865
• LogD (pH = 7.4): 0.74471045
• Log P: 1.7967952
• Molar Refractivity: 75.7082 cm^3
• Polarizability: 30.03096 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds