3-amino-3-phenylprop-2-enethioamide

• ChemBase ID: 274908
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: C(=C(\c1ccccc1)/N)/C(=S)N
• Canonical SMILES: N/C(=C\C(=S)N)/c1ccccc1
• InChI: InChI=1S/C9H10N2S/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-6H,10H2,(H2,11,12)
• InChIKey: PBDPEETVZXFWHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-phenylprop-2-enethioamide
• IUPAC Traditional name: 3-amino-3-phenylprop-2-enethioamide
• Synonyms: 3-amino-3-phenylprop-2-enethioamide

Database IDs

• MDL Number: MFCD18917279
• PubChem SID: 164330818
• PubChem CID: 13117799

CALCULATED PROPERTIES

• Acid pKa: 12.759935
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.8063092
• LogD (pH = 7.4): 0.8280034
• Log P: 0.8282854
• Molar Refractivity: 56.4228 cm^3
• Polarizability: 21.434101 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.022

Product Information

• Purity: 95%