N-(5-methylhexan-2-yl)-1,3-thiazolidine-4-carboxamide

• ChemBase ID: 269183
• Molecular Formular: C11H22N2OS
• Molecular Mass: 230.37018
• Monoisotopic Mass: 230.14528433
• SMILES: C(=O)(C1NCSC1)NC(CCC(C)C)C
• Canonical SMILES: CC(NC(=O)C1NCSC1)CCC(C)C
• InChI: InChI=1S/C11H22N2OS/c1-8(2)4-5-9(3)13-11(14)10-6-15-7-12-10/h8-10,12H,4-7H2,1-3H3,(H,13,14)
• InChIKey: SLVQPNCXOMFYSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methylhexan-2-yl)-1,3-thiazolidine-4-carboxamide
• IUPAC Traditional name: N-(5-methylhexan-2-yl)-1,3-thiazolidine-4-carboxamide
• Synonyms: N-(5-methylhexan-2-yl)-1,3-thiazolidine-4-carboxamide

Database IDs

• MDL Number: MFCD12142349
• PubChem SID: 164325093
• PubChem CID: 43579349

CALCULATED PROPERTIES

• Acid pKa: 15.817753
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.00496663
• LogD (pH = 7.4): 1.4590068
• Log P: 1.6520576
• Molar Refractivity: 64.985 cm^3
• Polarizability: 26.061838 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 2.251

Product Information

• Purity: 95%