3-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one

• ChemBase ID: 311271
• Molecular Formular: C11H11N3OS
• Molecular Mass: 233.28954
• Monoisotopic Mass: 233.06228299
• SMILES: s1c(nnc1CCC(=O)c1ccccc1)N
• Canonical SMILES: Nc1nnc(s1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C11H11N3OS/c12-11-14-13-10(16-11)7-6-9(15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,14)
• InChIKey: ZQXJNFPIUMCAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one
• IUPAC Traditional name: 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one
• Synonyms: 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-phenyl-1-propanone

Database IDs

• CAS Number: 312525-85-2
• MDL Number: MFCD01572138

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3057785
• LogD (pH = 7.4): 1.3057823
• Log P: 1.3057824
• Molar Refractivity: 64.714 cm^3
• Polarizability: 23.56818 Å^3
• Polar Surface Area: 68.87 Å^2