2-amino-3-methylbutanethioamide

• ChemBase ID: 278765
• Molecular Formular: C5H12N2S
• Molecular Mass: 132.22718
• Monoisotopic Mass: 132.07211939
• SMILES: C(=S)(C(N)C(C)C)N
• Canonical SMILES: NC(C(=S)N)C(C)C
• InChI: InChI=1S/C5H12N2S/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H2,7,8)
• InChIKey: LEHCWSCJPWLNLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982627
• PubChem SID: 164334675
• PubChem CID: 13760560

CALCULATED PROPERTIES

• Acid pKa: 11.759711
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.597511
• LogD (pH = 7.4): -1.8593129
• Log P: 0.39171088
• Molar Refractivity: 39.306 cm^3
• Polarizability: 16.057451 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.05

Product Information

• Purity: 95%