2-amino-2-phenylethanethioamide

• ChemBase ID: 278760
• Molecular Formular: C8H10N2S
• Molecular Mass: 166.2434
• Monoisotopic Mass: 166.05646933
• SMILES: C(=S)(C(c1ccccc1)N)N
• Canonical SMILES: NC(c1ccccc1)C(=S)N
• InChI: InChI=1S/C8H10N2S/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H2,10,11)
• InChIKey: MWYKYPSXTVKJAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982624
• PubChem SID: 164334670
• PubChem CID: 13760568

CALCULATED PROPERTIES

• Acid pKa: 11.33103
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.0010011
• LogD (pH = 7.4): -0.70795715
• Log P: 0.8718808
• Molar Refractivity: 50.1744 cm^3
• Polarizability: 20.152287 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.327

Product Information

• Purity: 95%