2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 57676
• Molecular Formular: C8H12N4O2S2
• Molecular Mass: 260.33648
• Monoisotopic Mass: 260.04016764
• SMILES: s1c(nnc1N)SCC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CSc1nnc(s1)N
• InChI: InChI=1S/C8H12N4O2S2/c9-7-10-11-8(16-7)15-5-6(13)12-1-3-14-4-2-12/h1-5H2,(H2,9,10)
• InChIKey: TUWNOEQXKYKZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(morpholin-4-yl)ethanone
• Synonyms: 5-[(2-Morpholin-4-yl-2-oxoethyl)thio]-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD00740298
• PubChem SID: 162062439
• PubChem CID: 673912

CALCULATED PROPERTIES

• Acid pKa: 14.450416
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4953601
• LogD (pH = 7.4): -0.4953585
• Log P: -0.49535844
• Molar Refractivity: 64.7174 cm^3
• Polarizability: 23.84663 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false