5-(morpholin-4-yl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 101691
• Molecular Formular: C6H10N4OS
• Molecular Mass: 186.2348
• Monoisotopic Mass: 186.05753196
• SMILES: c1(sc(nn1)N)N1CCOCC1
• Canonical SMILES: Nc1nnc(s1)N1CCOCC1
• InChI: InChI=1S/C6H10N4OS/c7-5-8-9-6(12-5)10-1-3-11-4-2-10/h1-4H2,(H2,7,8)
• InChIKey: ZPVDYLQZHMWCDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-yl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(morpholin-4-yl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-morpholin-4-yl-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 71125-44-5
• MDL Number: MFCD06243029
• PubChem SID: 162088893
• PubChem CID: 1500011

CALCULATED PROPERTIES

• Acid pKa: 16.225958
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1773897
• LogD (pH = 7.4): 0.17740911
• Log P: 0.17740937
• Molar Refractivity: 48.5393 cm^3
• Polarizability: 16.975586 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%