N-phenyl-1,3,4-thiadiazol-2-amine

• ChemBase ID: 235586
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: c1(scnn1)Nc1ccccc1
• Canonical SMILES: c1ccc(cc1)Nc1nncs1
• InChI: InChI=1S/C8H7N3S/c1-2-4-7(5-3-1)10-8-11-9-6-12-8/h1-6H,(H,10,11)
• InChIKey: BHJAUMXRPZNJEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: N-phenyl-1,3,4-thiadiazol-2-amine
• Synonyms: N-phenyl-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 3530-62-9
• MDL Number: MFCD00807005
• PubChem SID: 164291496
• PubChem CID: 767363

CALCULATED PROPERTIES

• Acid pKa: 10.09856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8724537
• LogD (pH = 7.4): 1.8716203
• Log P: 1.8724676
• Molar Refractivity: 49.3487 cm^3
• Polarizability: 17.97767 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.209

Product Information

• Purity: 95%