5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-amine

• ChemBase ID: 35216
• Molecular Formular: C9H8BrN3S
• Molecular Mass: 270.14892
• Monoisotopic Mass: 268.96223027
• SMILES: N1=C(c2ccc(cc2)Br)CSC(=N1)N
• Canonical SMILES: NC1=NN=C(CS1)c1ccc(cc1)Br
• InChI: InChI=1S/C9H8BrN3S/c10-7-3-1-6(2-4-7)8-5-14-9(11)13-12-8/h1-4H,5H2,(H2,11,13)
• InChIKey: SZGNSUIONWAXED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-amine
• IUPAC Traditional name: 5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-amine
• Synonyms: 5-(4-Bromophenyl)-6H-1,3,4-thiadiazin-2-amine

Database IDs

• MDL Number: MFCD00622353
• PubChem SID: 160998523
• PubChem CID: 839873

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1539335
• LogD (pH = 7.4): 2.1591353
• Log P: 2.159202
• Molar Refractivity: 62.6936 cm^3
• Polarizability: 23.598722 Å^3
• Polar Surface Area: 50.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false