5-(morpholin-4-yl)-2,3-dihydro-1,3,4-thiadiazole-2-thione

• ChemBase ID: 263588
• Molecular Formular: C6H9N3OS2
• Molecular Mass: 203.28516
• Monoisotopic Mass: 203.01870392
• SMILES: c1(sc(=S)[nH]n1)N1CCOCC1
• Canonical SMILES: S=c1[nH]nc(s1)N1CCOCC1
• InChI: InChI=1S/C6H9N3OS2/c11-6-8-7-5(12-6)9-1-3-10-4-2-9/h1-4H2,(H,8,11)
• InChIKey: CVSASYGIPVPIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-yl)-2,3-dihydro-1,3,4-thiadiazole-2-thione
• IUPAC Traditional name: 5-(morpholin-4-yl)-3H-1,3,4-thiadiazole-2-thione
• Synonyms: 5-(morpholin-4-yl)-2,3-dihydro-1,3,4-thiadiazole-2-thione

Database IDs

• MDL Number: MFCD03789154
• PubChem SID: 164319498
• PubChem CID: 2760142

CALCULATED PROPERTIES

• Acid pKa: 7.250726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1785427
• LogD (pH = 7.4): 0.86802113
• Log P: 1.1853069
• Molar Refractivity: 53.5926 cm^3
• Polarizability: 20.585907 Å^3
• Polar Surface Area: 36.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.493

Product Information

• Purity: 95%