1-(5-amino-2-phenyl-2,3-dihydro-1,3,4-thiadiazol-3-yl)ethan-1-one

• ChemBase ID: 11249
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: N1(C(SC(=N1)N)c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)N1N=C(SC1c1ccccc1)N
• InChI: InChI=1S/C10H11N3OS/c1-7(14)13-9(15-10(11)12-13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H2,11,12)
• InChIKey: FSUOZVHASSEDMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-2-phenyl-2,3-dihydro-1,3,4-thiadiazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-amino-2-phenyl-2H-1,3,4-thiadiazol-3-yl)ethanone
• Synonyms: 1-(5-Amino-2-phenyl-[1,3,4]thiadiazol-3-yl)-ethanone

Database IDs

• CAS Number: 62236-09-3
• MDL Number: MFCD00448470
• PubChem SID: 160974556
• PubChem CID: 2841170

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5380538
• LogD (pH = 7.4): 1.5384693
• Log P: 1.5384746
• Molar Refractivity: 59.9492 cm^3
• Polarizability: 23.131931 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false