4-amino-6-(4-ethoxyphenyl)-1,6-dihydro-1,3,5-triazine-2-thiol

• ChemBase ID: 36659
• Molecular Formular: C11H14N4OS
• Molecular Mass: 250.32006
• Monoisotopic Mass: 250.08883209
• SMILES: N1=C(N=C(NC1c1ccc(cc1)OCC)S)N
• Canonical SMILES: CCOc1ccc(cc1)C1NC(=NC(=N1)N)S
• InChI: InChI=1S/C11H14N4OS/c1-2-16-8-5-3-7(4-6-8)9-13-10(12)15-11(17)14-9/h3-6,9H,2H2,1H3,(H4,12,13,14,15,17)
• InChIKey: ZVTUFKMQGYHCHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-(4-ethoxyphenyl)-1,6-dihydro-1,3,5-triazine-2-thiol
• IUPAC Traditional name: 4-amino-6-(4-ethoxyphenyl)-1,6-dihydro-1,3,5-triazine-2-thiol
• Synonyms: 4-Amino-6-(4-ethoxyphenyl)-1,6-dihydro-1,3,5-triazine-2-thiol

Database IDs

• MDL Number: MFCD12027934
• PubChem SID: 160999966
• PubChem CID: 25220341

CALCULATED PROPERTIES

• Acid pKa: 2.35832
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5860326
• LogD (pH = 7.4): 2.5863423
• Log P: 2.5863447
• Molar Refractivity: 68.5995 cm^3
• Polarizability: 26.294281 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false