5-{[3-(morpholin-4-yl)propyl]amino}-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 251155
• Molecular Formular: C9H16N4OS2
• Molecular Mass: 260.37954
• Monoisotopic Mass: 260.07655315
• SMILES: s1c(nnc1NCCCN1CCOCC1)S
• Canonical SMILES: Sc1nnc(s1)NCCCN1CCOCC1
• InChI: InChI=1S/C9H16N4OS2/c15-9-12-11-8(16-9)10-2-1-3-13-4-6-14-7-5-13/h1-7H2,(H,10,11)(H,12,15)
• InChIKey: MYSLHXSJJRCBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(morpholin-4-yl)propyl]amino}-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-{[3-(morpholin-4-yl)propyl]amino}-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(3-morpholin-4-ylpropyl)amino]-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD06366763
• PubChem SID: 164307065
• PubChem CID: 2578209

CALCULATED PROPERTIES

• Acid pKa: 7.2866926
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.36890253
• LogD (pH = 7.4): 0.1454673
• Log P: 0.2730429
• Molar Refractivity: 70.4984 cm^3
• Polarizability: 25.889494 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.796

Product Information

• Purity: 95%