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

• ChemBase ID: 36672
• Molecular Formular: C10H12N4S
• Molecular Mass: 220.29408
• Monoisotopic Mass: 220.0782674
• SMILES: N1=C(N=C(NC1c1ccc(cc1)C)S)N
• Canonical SMILES: Cc1ccc(cc1)C1NC(=NC(=N1)N)S
• InChI: InChI=1S/C10H12N4S/c1-6-2-4-7(5-3-6)8-12-9(11)14-10(15)13-8/h2-5,8H,1H3,(H4,11,12,13,14,15)
• InChIKey: XZLHDMUUSXXMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027947
• PubChem SID: 160999979
• PubChem CID: 25220354

CALCULATED PROPERTIES

• Acid pKa: 2.5716565
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9001186
• LogD (pH = 7.4): 2.9006245
• Log P: 2.9006288
• Molar Refractivity: 62.4289 cm^3
• Polarizability: 23.6917 Å^3
• Polar Surface Area: 62.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false