5-amino-4-phenyl-1,3-thiazole-2-thiol

• ChemBase ID: 116783
• Molecular Formular: C9H8N2S2
• Molecular Mass: 208.30322
• Monoisotopic Mass: 208.01289027
• SMILES: s1c(c(nc1S)c1ccccc1)N
• Canonical SMILES: Sc1sc(c(n1)c1ccccc1)N
• InChI: InChI=1S/C9H8N2S2/c10-8-7(11-9(12)13-8)6-4-2-1-3-5-6/h1-5H,10H2,(H,11,12)
• InChIKey: DFBLEVVSFACJOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-phenyl-1,3-thiazole-2-thiol
• IUPAC Traditional name: 5-amino-4-phenyl-1,3-thiazole-2-thiol
• Synonyms: 5-amino-4-phenyl-1,3-thiazole-2-thiol

Database IDs

• MDL Number: MFCD01766188
• PubChem SID: 162101605
• PubChem CID: 3001791

CALCULATED PROPERTIES

• Acid pKa: 7.916476
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.777953
• LogD (pH = 7.4): 2.6691382
• Log P: 2.7796414
• Molar Refractivity: 57.374 cm^3
• Polarizability: 23.256603 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.275

Product Information

• Purity: 95+%