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

• ChemBase ID: 36683
• Molecular Formular: C9H8N6S2
• Molecular Mass: 264.33002
• Monoisotopic Mass: 264.02518629
• SMILES: C1(N=C(N=C(N1)S)N)c1c2nsnc2ccc1
• Canonical SMILES: SC1=NC(=NC(N1)c1cccc2c1nsn2)N
• InChI: InChI=1S/C9H8N6S2/c10-8-11-7(12-9(16)13-8)4-2-1-3-5-6(4)15-17-14-5/h1-3,7H,(H4,10,11,12,13,16)
• InChIKey: JOZJKLRPWLIAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027958
• PubChem SID: 160999990
• PubChem CID: 25220364

CALCULATED PROPERTIES

• Acid pKa: 2.104496
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5306635
• LogD (pH = 7.4): 2.5308366
• Log P: 2.5308375
• Molar Refractivity: 67.8701 cm^3
• Polarizability: 26.417711 Å^3
• Polar Surface Area: 88.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false