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

• ChemBase ID: 59003
• Molecular Formular: C13H13N3S
• Molecular Mass: 243.32742
• Monoisotopic Mass: 243.08301843
• SMILES: c1(ccc2[nH]c(c(c2c1)c1nc(sc1)N)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(c1csc(n1)N)c([nH]2)C
• InChI: InChI=1S/C13H13N3S/c1-7-3-4-10-9(5-7)12(8(2)15-10)11-6-17-13(14)16-11/h3-6,15H,1-2H3,(H2,14,16)
• InChIKey: UBZJWYAZTJLXIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364565
• PubChem SID: 162063766
• PubChem CID: 4777699

CALCULATED PROPERTIES

• Acid pKa: 15.002703
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3191838
• LogD (pH = 7.4): 3.3320167
• Log P: 3.3321831
• Molar Refractivity: 71.4817 cm^3
• Polarizability: 28.964506 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