2-amino-3-methylpentanethioamide

• ChemBase ID: 278753
• Molecular Formular: C6H14N2S
• Molecular Mass: 146.25376
• Monoisotopic Mass: 146.08776946
• SMILES: C(=S)(C(N)C(CC)C)N
• Canonical SMILES: CCC(C(C(=S)N)N)C
• InChI: InChI=1S/C6H14N2S/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)
• InChIKey: DFUMDMTWBBZRCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methylpentanethioamide
• IUPAC Traditional name: 2-amino-3-methylpentanethioamide
• Synonyms: 2-amino-3-methylpentanethioamide

Database IDs

• MDL Number: MFCD19982622
• PubChem SID: 164334663
• PubChem CID: 13760564

CALCULATED PROPERTIES

• Acid pKa: 11.755846
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.152371
• LogD (pH = 7.4): -1.408591
• Log P: 0.8362796
• Molar Refractivity: 43.907 cm^3
• Polarizability: 17.904003 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.479

Product Information

• Purity: 95%