4-(1-methyl-1H-indol-3-yl)-1,3-thiazol-2-amine

• ChemBase ID: 18285
• Molecular Formular: C12H11N3S
• Molecular Mass: 229.30084
• Monoisotopic Mass: 229.06736837
• SMILES: c1(c2nc(sc2)N)cn(c2c1cccc2)C
• Canonical SMILES: Nc1scc(n1)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C12H11N3S/c1-15-6-9(10-7-16-12(13)14-10)8-4-2-3-5-11(8)15/h2-7H,1H3,(H2,13,14)
• InChIKey: QCOLYHPQNUTSDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-indol-3-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(1-methylindol-3-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(1-Methyl-1H-indol-3-yl)-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD06601386
• PubChem SID: 160981592
• PubChem CID: 1860207

CALCULATED PROPERTIES

• Acid pKa: 16.65223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8298137
• LogD (pH = 7.4): 2.8427093
• Log P: 2.8428764
• Molar Refractivity: 66.1875 cm^3
• Polarizability: 27.200516 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false