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

• ChemBase ID: 36685
• Molecular Formular: C7H7BrN4OS
• Molecular Mass: 275.12568
• Monoisotopic Mass: 273.95239386
• SMILES: N1=C(N=C(NC1c1oc(cc1)Br)S)N
• Canonical SMILES: SC1=NC(=NC(N1)c1ccc(o1)Br)N
• InChI: InChI=1S/C7H7BrN4OS/c8-4-2-1-3(13-4)5-10-6(9)12-7(14)11-5/h1-2,5H,(H4,9,10,11,12,14)
• InChIKey: QXXPVLPWNCFXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027960
• PubChem SID: 160999992
• PubChem CID: 25220366

CALCULATED PROPERTIES

• Acid pKa: 1.8408229
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9164695
• LogD (pH = 7.4): 1.9165628
• Log P: 1.9165618
• Molar Refractivity: 57.1834 cm^3
• Polarizability: 21.897985 Å^3
• Polar Surface Area: 75.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false