4H-thiochromeno[4,3-d][1,3]thiazol-2-amine

• ChemBase ID: 116215
• Molecular Formular: C10H8N2S2
• Molecular Mass: 220.31392
• Monoisotopic Mass: 220.01289027
• SMILES: c12c(sc(n1)N)CSc1c2cccc1
• Canonical SMILES: Nc1sc2c(n1)c1ccccc1SC2
• InChI: InChI=1S/C10H8N2S2/c11-10-12-9-6-3-1-2-4-7(6)13-5-8(9)14-10/h1-4H,5H2,(H2,11,12)
• InChIKey: WGBUMKYAWGTOBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-thiochromeno[4,3-d][1,3]thiazol-2-amine
• IUPAC Traditional name: 4H-thiochromeno[4,3-d][1,3]thiazol-2-amine
• Synonyms: 4H-thiochromeno[4,3-d][1,3]thiazol-2-amine

Database IDs

• CAS Number: 31879-58-0
• MDL Number: MFCD02064979
• PubChem SID: 162101542
• PubChem CID: 5010952

CALCULATED PROPERTIES

• Acid pKa: 16.519712
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9217932
• LogD (pH = 7.4): 2.9284585
• Log P: 2.9285443
• Molar Refractivity: 61.5051 cm^3
• Polarizability: 24.344826 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.86

Product Information

• Purity: 95+%