(5-phenyl-1,3,4-thiadiazol-2-yl)methanamine

• ChemBase ID: 801670
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: NCc1sc(nn1)c1ccccc1
• Canonical SMILES: NCc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C9H9N3S/c10-6-8-11-12-9(13-8)7-4-2-1-3-5-7/h1-5H,6,10H2
• InChIKey: XUJWBTRPNYDMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-phenyl-1,3,4-thiadiazol-2-yl)methanamine
• IUPAC Traditional name: (5-phenyl-1,3,4-thiadiazol-2-yl)methanamine
• Synonyms: (5-PHENYL-1,3,4-THIADIAZOL-2-YL)METHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9589515
• LogD (pH = 7.4): 0.6395474
• Log P: 0.971997
• Molar Refractivity: 64.2912 cm^3
• Polarizability: 20.886131 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%