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

• ChemBase ID: 36696
• Molecular Formular: C8H10N6S
• Molecular Mass: 222.2702
• Monoisotopic Mass: 222.06876535
• SMILES: N1=C(N=C(NC1c1c(nccc1)N)S)N
• Canonical SMILES: SC1=NC(=NC(N1)c1cccnc1N)N
• InChI: InChI=1S/C8H10N6S/c9-5-4(2-1-3-11-5)6-12-7(10)14-8(15)13-6/h1-3,6H,(H2,9,11)(H4,10,12,13,14,15)
• InChIKey: YOZXKMHLSWWJAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027971
• PubChem SID: 161000003
• PubChem CID: 25220377

CALCULATED PROPERTIES

• Acid pKa: 2.102458
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.893826
• LogD (pH = 7.4): 0.93452287
• Log P: 0.9350469
• Molar Refractivity: 60.2447 cm^3
• Polarizability: 22.202354 Å^3
• Polar Surface Area: 101.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false