2-amino-2-methylpentanethioamide

• ChemBase ID: 278767
• Molecular Formular: C6H14N2S
• Molecular Mass: 146.25376
• Monoisotopic Mass: 146.08776946
• SMILES: C(=S)(C(N)(CCC)C)N
• Canonical SMILES: CC(C(=S)N)(CCC)N
• InChI: InChI=1S/C6H14N2S/c1-3-4-6(2,8)5(7)9/h3-4,8H2,1-2H3,(H2,7,9)
• InChIKey: KHJSGYHDECGUMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982629
• PubChem SID: 164334677
• PubChem CID: 54594982

CALCULATED PROPERTIES

• Acid pKa: 11.5658245
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.082794
• LogD (pH = 7.4): -1.4360828
• Log P: 0.9901167
• Molar Refractivity: 44.1487 cm^3
• Polarizability: 17.904408 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.389

Product Information

• Purity: 95%