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

• ChemBase ID: 36671
• Molecular Formular: C10H12N4S
• Molecular Mass: 220.29408
• Monoisotopic Mass: 220.0782674
• SMILES: N1=C(N=C(NC1c1cc(ccc1)C)S)N
• Canonical SMILES: Cc1cccc(c1)C1NC(=NC(=N1)N)S
• InChI: InChI=1S/C10H12N4S/c1-6-3-2-4-7(5-6)8-12-9(11)14-10(15)13-8/h2-5,8H,1H3,(H4,11,12,13,14,15)
• InChIKey: QLFIWDJTXDKEOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027946
• PubChem SID: 160999978
• PubChem CID: 25220353

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 2.5719664
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9001184
• LogD (pH = 7.4): 2.9006245
• Log P: 2.9006288
• Molar Refractivity: 62.4289 cm^3
• Polarizability: 23.691757 Å^3
• Polar Surface Area: 62.77 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false