hexahydro-1H-pyrrolo[2,1-c]morpholine-3-carbothioamide

• ChemBase ID: 268620
• Molecular Formular: C8H14N2OS
• Molecular Mass: 186.27456
• Monoisotopic Mass: 186.08268408
• SMILES: C1(C(=S)N)OCC2N(C1)CCC2
• Canonical SMILES: NC(=S)C1OCC2N(C1)CCC2
• InChI: InChI=1S/C8H14N2OS/c9-8(12)7-4-10-3-1-2-6(10)5-11-7/h6-7H,1-5H2,(H2,9,12)
• InChIKey: XYTSWSRPTJQXAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexahydro-1H-pyrrolo[2,1-c]morpholine-3-carbothioamide
• IUPAC Traditional name: hexahydro-1H-pyrrolo[2,1-c]morpholine-3-carbothioamide
• Synonyms: hexahydro-1H-pyrrolo[2,1-c]morpholine-3-carbothioamide

Database IDs

• MDL Number: MFCD16622161
• PubChem SID: 164324530
• PubChem CID: 47003369

CALCULATED PROPERTIES

• Acid pKa: 10.684877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8907437
• LogD (pH = 7.4): -1.3771625
• Log P: 0.23279697
• Molar Refractivity: 51.9168 cm^3
• Polarizability: 20.797327 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): -0.16

Product Information

• Purity: 95%