4-[4-(phenylsulfanyl)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 10882
• Molecular Formular: C15H12N2S2
• Molecular Mass: 284.39918
• Monoisotopic Mass: 284.04419039
• SMILES: c1(nc(sc1)N)c1ccc(cc1)Sc1ccccc1
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)Sc1ccccc1
• InChI: InChI=1S/C15H12N2S2/c16-15-17-14(10-18-15)11-6-8-13(9-7-11)19-12-4-2-1-3-5-12/h1-10H,(H2,16,17)
• InChIKey: UDSGAGSEDJVKAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(phenylsulfanyl)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[4-(phenylsulfanyl)phenyl]-1,3-thiazol-2-amine
• Synonyms: 4-(4-Phenylsulfanylphenyl)-thiazol-2-ylamine

Database IDs

• CAS Number: 333773-69-6
• MDL Number: MFCD01539556
• PubChem SID: 160974189
• PubChem CID: 780601

CALCULATED PROPERTIES

• Acid pKa: 16.702885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6937137
• LogD (pH = 7.4): 4.708989
• Log P: 4.709188
• Molar Refractivity: 82.8884 cm^3
• Polarizability: 32.844273 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false