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

• ChemBase ID: 36676
• Molecular Formular: C9H9BrN4S
• Molecular Mass: 285.16356
• Monoisotopic Mass: 283.97312931
• SMILES: N1=C(N=C(NC1c1cc(Br)ccc1)S)N
• Canonical SMILES: Brc1cccc(c1)C1NC(=NC(=N1)N)S
• InChI: InChI=1S/C9H9BrN4S/c10-6-3-1-2-5(4-6)7-12-8(11)14-9(15)13-7/h1-4,7H,(H4,11,12,13,14,15)
• InChIKey: YJKXNFRJJJPTSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027951
• PubChem SID: 160999983
• PubChem CID: 25220358

CALCULATED PROPERTIES

• Acid pKa: 2.1631732
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.155762
• LogD (pH = 7.4): 3.1559598
• Log P: 3.155961
• Molar Refractivity: 65.0105 cm^3
• Polarizability: 24.765898 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