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

• ChemBase ID: 17411
• Molecular Formular: C13H13N3S
• Molecular Mass: 243.32742
• Monoisotopic Mass: 243.08301843
• SMILES: c1(c2c(n(c1C)C)cccc2)c1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C13H13N3S/c1-8-12(10-7-17-13(14)15-10)9-5-3-4-6-11(9)16(8)2/h3-7H,1-2H3,(H2,14,15)
• InChIKey: SHMYJDZPJJBVQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2-dimethyl-1H-indol-3-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(1,2-dimethylindol-3-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(1,2-dimethyl-1H-indol-3-yl)thiazol-2-amine; 4-(1,2-Dimethyl-1H-indol-3-yl)-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD03848201
• PubChem SID: 160980718
• PubChem CID: 938493

CALCULATED PROPERTIES

• Acid pKa: 16.651962
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0295231
• LogD (pH = 7.4): 3.0422726
• Log P: 3.0424378
• Molar Refractivity: 71.3372 cm^3
• Polarizability: 28.963446 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