5-(phenylamino)-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 232234
• Molecular Formular: C8H7N3S2
• Molecular Mass: 209.29128
• Monoisotopic Mass: 209.00813924
• SMILES: s1c(nnc1S)Nc1ccccc1
• Canonical SMILES: Sc1nnc(s1)Nc1ccccc1
• InChI: InChI=1S/C8H7N3S2/c12-8-11-10-7(13-8)9-6-4-2-1-3-5-6/h1-5H,(H,9,10)(H,11,12)
• InChIKey: BOJLJKMUGYYKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10253-83-5
• MDL Number: MFCD00125876
• PubChem SID: 164288144
• PubChem CID: 707055

CALCULATED PROPERTIES

• Acid pKa: 7.067193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6387563
• LogD (pH = 7.4): 2.18504
• Log P: 2.6499248
• Molar Refractivity: 56.8318 cm^3
• Polarizability: 21.057472 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 3.289

Product Information

• Purity: 95%