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

• ChemBase ID: 36646
• Molecular Formular: C9H9N5O2S
• Molecular Mass: 251.26506
• Monoisotopic Mass: 251.04769555
• SMILES: N1=C(N=C(NC1c1c([N+](=O)[O-])cccc1)S)N
• Canonical SMILES: SC1=NC(=NC(N1)c1ccccc1[N+](=O)[O-])N
• InChI: InChI=1S/C9H9N5O2S/c10-8-11-7(12-9(17)13-8)5-3-1-2-4-6(5)14(15)16/h1-4,7H,(H4,10,11,12,13,17)
• InChIKey: ZZJRDIKQBKIACB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027921
• PubChem SID: 160999953
• PubChem CID: 25220328

CALCULATED PROPERTIES

• Acid pKa: 2.0849872
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.327027
• LogD (pH = 7.4): 2.3271918
• Log P: 2.3271928
• Molar Refractivity: 64.7124 cm^3
• Polarizability: 23.870274 Å^3
• Polar Surface Area: 108.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false