N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide

• ChemBase ID: 269366
• Molecular Formular: C9H18N2OS
• Molecular Mass: 202.31702
• Monoisotopic Mass: 202.11398421
• SMILES: C1(C(=O)NCCC(C)C)NCSC1
• Canonical SMILES: CC(CCNC(=O)C1NCSC1)C
• InChI: InChI=1S/C9H18N2OS/c1-7(2)3-4-10-9(12)8-5-13-6-11-8/h7-8,11H,3-6H2,1-2H3,(H,10,12)
• InChIKey: CGCHLXIMSUPUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
• IUPAC Traditional name: N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
• Synonyms: N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide

Database IDs

• MDL Number: MFCD09950484
• PubChem SID: 164325276
• PubChem CID: 22443888

CALCULATED PROPERTIES

• Acid pKa: 15.839282
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.85659075
• LogD (pH = 7.4): 0.59770733
• Log P: 0.790914
• Molar Refractivity: 55.9652 cm^3
• Polarizability: 22.379862 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.413

Product Information

• Purity: 95%