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

• ChemBase ID: 61127
• Molecular Formular: C9H18N4OS
• Molecular Mass: 230.33042
• Monoisotopic Mass: 230.12013222
• SMILES: N1=C(NCN(C1)CCN1CCOCC1)S
• Canonical SMILES: SC1=NCN(CN1)CCN1CCOCC1
• InChI: InChI=1S/C9H18N4OS/c15-9-10-7-13(8-11-9)2-1-12-3-5-14-6-4-12/h1-8H2,(H2,10,11,15)
• InChIKey: SIMHLWZZLXUZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13816269
• PubChem SID: 162026868
• PubChem CID: 1510319

CALCULATED PROPERTIES

• Acid pKa: 7.464162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4594827
• LogD (pH = 7.4): 0.22798595
• Log P: 0.23629053
• Molar Refractivity: 62.3474 cm^3
• Polarizability: 24.55186 Å^3
• Polar Surface Area: 40.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false