5-[(3-bromophenyl)amino]-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 250806
• Molecular Formular: C8H6BrN3S2
• Molecular Mass: 288.18734
• Monoisotopic Mass: 286.91865121
• SMILES: s1c(nnc1S)Nc1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)Nc1nnc(s1)S
• InChI: InChI=1S/C8H6BrN3S2/c9-5-2-1-3-6(4-5)10-7-11-12-8(13)14-7/h1-4H,(H,10,11)(H,12,13)
• InChIKey: MFLIAWFFTKSPGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-bromophenyl)amino]-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-[(3-bromophenyl)amino]-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(3-bromophenyl)amino]-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD08271797
• PubChem SID: 164306716
• PubChem CID: 7064083

CALCULATED PROPERTIES

• Acid pKa: 6.6610904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3908167
• LogD (pH = 7.4): 2.6881256
• Log P: 3.4186776
• Molar Refractivity: 64.4546 cm^3
• Polarizability: 23.957539 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 3.24

Product Information

• Purity: 95%