4-(1H-indol-3-yl)-5-methyl-1,3-thiazol-2-amine

• ChemBase ID: 12992
• Molecular Formular: C12H11N3S
• Molecular Mass: 229.30084
• Monoisotopic Mass: 229.06736837
• SMILES: c1cc2c(cc1)[nH]cc2c1c(sc(n1)N)C
• Canonical SMILES: Nc1sc(c(n1)c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C12H11N3S/c1-7-11(15-12(13)16-7)9-6-14-10-5-3-2-4-8(9)10/h2-6,14H,1H3,(H2,13,15)
• InChIKey: AKUYDFUNKPADCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)-5-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(1H-indol-3-yl)-5-methyl-1,3-thiazol-2-amine
• Synonyms: 4-(1H-Indol-3-yl)-5-methyl-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD02366499
• PubChem SID: 160976299
• PubChem CID: 711813

CALCULATED PROPERTIES

• Acid pKa: 14.621297
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2200787
• LogD (pH = 7.4): 3.264463
• Log P: 3.2650611
• Molar Refractivity: 66.3471 cm^3
• Polarizability: 27.199867 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false