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

• ChemBase ID: 36667
• Molecular Formular: C8H9N5S
• Molecular Mass: 207.25556
• Monoisotopic Mass: 207.05786631
• SMILES: N1=C(N=C(NC1c1cnccc1)S)N
• Canonical SMILES: SC1=NC(=NC(N1)c1cccnc1)N
• InChI: InChI=1S/C8H9N5S/c9-7-11-6(12-8(14)13-7)5-2-1-3-10-4-5/h1-4,6H,(H4,9,11,12,13,14)
• InChIKey: MOHLOEHAHAFQKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027942
• PubChem SID: 160999974
• PubChem CID: 25220349

CALCULATED PROPERTIES

• Acid pKa: 1.9217136
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1685191
• LogD (pH = 7.4): 1.1695244
• Log P: 1.1695334
• Molar Refractivity: 55.2308 cm^3
• Polarizability: 21.046085 Å^3
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false