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

• ChemBase ID: 36664
• Molecular Formular: C13H12N4S
• Molecular Mass: 256.32618
• Monoisotopic Mass: 256.0782674
• SMILES: N1=C(N=C(NC1c1c2c(ccc1)cccc2)S)N
• Canonical SMILES: SC1=NC(=NC(N1)c1cccc2c1cccc2)N
• InChI: InChI=1S/C13H12N4S/c14-12-15-11(16-13(18)17-12)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H,(H4,14,15,16,17,18)
• InChIKey: VTJNSYFFXCPHJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027939
• PubChem SID: 160999971
• PubChem CID: 25220346

CALCULATED PROPERTIES

• Acid pKa: 2.6105065
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3761253
• LogD (pH = 7.4): 3.3766794
• Log P: 3.376684
• Molar Refractivity: 73.8379 cm^3
• Polarizability: 29.453938 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