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

• ChemBase ID: 12453
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: N1=C(SN(C1c1ccccc1)C(=O)C)N
• Canonical SMILES: CC(=O)N1SC(=NC1c1ccccc1)N
• InChI: InChI=1S/C10H11N3OS/c1-7(14)13-9(12-10(11)15-13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H2,11,12)
• InChIKey: LQUMPKBXOTXOAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00632310
• PubChem SID: 160975760
• PubChem CID: 652468

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6143215
• LogD (pH = 7.4): 1.6151687
• Log P: 1.6151795
• Molar Refractivity: 59.8558 cm^3
• Polarizability: 23.119015 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