5-[3-(morpholin-4-yl)propyl]-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol

• ChemBase ID: 61128
• Molecular Formular: C10H20N4OS
• Molecular Mass: 244.357
• Monoisotopic Mass: 244.13578228
• SMILES: N1=C(NCN(C1)CCCN1CCOCC1)S
• Canonical SMILES: SC1=NCN(CN1)CCCN1CCOCC1
• InChI: InChI=1S/C10H20N4OS/c16-10-11-8-14(9-12-10)3-1-2-13-4-6-15-7-5-13/h1-9H2,(H2,11,12,16)
• InChIKey: OKEDFZRXTVAZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(morpholin-4-yl)propyl]-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol
• IUPAC Traditional name: 5-[3-(morpholin-4-yl)propyl]-4,6-dihydro-1H-1,3,5-triazine-2-thiol
• Synonyms: 5-(3-Morpholin-4-ylpropyl)-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol

Database IDs

• MDL Number: MFCD13816268
• PubChem SID: 162026869
• PubChem CID: 1510318

CALCULATED PROPERTIES

• Acid pKa: 7.0848703
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9258238
• LogD (pH = 7.4): 0.15603964
• Log P: 0.040048428
• Molar Refractivity: 67.2128 cm^3
• Polarizability: 26.389416 Å^3
• Polar Surface Area: 40.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false