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

• ChemBase ID: 36642
• Molecular Formular: C9H8ClFN4S
• Molecular Mass: 258.7030232
• Monoisotopic Mass: 258.01422318
• SMILES: N1=C(N=C(NC1c1c(Cl)cccc1F)S)N
• Canonical SMILES: SC1=NC(=NC(N1)c1c(F)cccc1Cl)N
• InChI: InChI=1S/C9H8ClFN4S/c10-4-2-1-3-5(11)6(4)7-13-8(12)15-9(16)14-7/h1-3,7H,(H4,12,13,14,15,16)
• InChIKey: PEWBGHPYGIPHBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027918
• PubChem SID: 160999949
• PubChem CID: 25220325

CALCULATED PROPERTIES

• Acid pKa: 1.9235642
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1338413
• LogD (pH = 7.4): 3.1339548
• Log P: 3.1339552
• Molar Refractivity: 62.4089 cm^3
• Polarizability: 23.583574 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