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

• ChemBase ID: 36694
• Molecular Formular: C9H11N5S
• Molecular Mass: 221.28214
• Monoisotopic Mass: 221.07351638
• SMILES: N1=C(N=C(NC1c1nc(ccc1)C)S)N
• Canonical SMILES: SC1=NC(=NC(N1)c1cccc(n1)C)N
• InChI: InChI=1S/C9H11N5S/c1-5-3-2-4-6(11-5)7-12-8(10)14-9(15)13-7/h2-4,7H,1H3,(H4,10,12,13,14,15)
• InChIKey: QEDIRRYXHMIZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027969
• PubChem SID: 161000001
• PubChem CID: 25220375

CALCULATED PROPERTIES

• Acid pKa: 2.3971865
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4575216
• LogD (pH = 7.4): 1.4578589
• Log P: 1.4578607
• Molar Refractivity: 59.4686 cm^3
• Polarizability: 22.80852 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