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

• ChemBase ID: 36653
• Molecular Formular: C11H14N4O2S
• Molecular Mass: 266.31946
• Monoisotopic Mass: 266.08374671
• SMILES: N1=C(N=C(NC1c1cc(c(cc1)OC)OC)S)N
• Canonical SMILES: COc1cc(ccc1OC)C1NC(=NC(=N1)N)S
• InChI: InChI=1S/C11H14N4O2S/c1-16-7-4-3-6(5-8(7)17-2)9-13-10(12)15-11(18)14-9/h3-5,9H,1-2H3,(H4,12,13,14,15,18)
• InChIKey: WFIADKIVWBSGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027928
• PubChem SID: 160999960
• PubChem CID: 25220335

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 2.3305652
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.071573
• LogD (pH = 7.4): 2.0718634
• Log P: 2.0718656
• Molar Refractivity: 70.3141 cm^3
• Polarizability: 26.996323 Å^3
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false