4-(1H-indol-6-yl)-1,3-thiazol-2-amine

• ChemBase ID: 35848
• Molecular Formular: C11H9N3S
• Molecular Mass: 215.27426
• Monoisotopic Mass: 215.0517183
• SMILES: n1c(csc1N)c1cc2[nH]ccc2cc1
• Canonical SMILES: Nc1scc(n1)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C11H9N3S/c12-11-14-10(6-15-11)8-2-1-7-3-4-13-9(7)5-8/h1-6,13H,(H2,12,14)
• InChIKey: MEURNFWCRSLNPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-6-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(1H-indol-6-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(1H-Indol-6-yl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD12027410
• PubChem SID: 160999155
• PubChem CID: 25219821

CALCULATED PROPERTIES

• Acid pKa: 16.0287
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.603917
• LogD (pH = 7.4): 2.6190042
• Log P: 2.6192002
• Molar Refractivity: 61.2908 cm^3
• Polarizability: 25.431429 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