6-(2,6-dimethylmorpholin-4-yl)pyrimidine-4-thiol

• ChemBase ID: 114442
• Molecular Formular: C10H15N3OS
• Molecular Mass: 225.3106
• Monoisotopic Mass: 225.09358312
• SMILES: N1(c2cc(ncn2)S)CC(OC(C1)C)C
• Canonical SMILES: CC1OC(C)CN(C1)c1ncnc(c1)S
• InChI: InChI=1S/C10H15N3OS/c1-7-4-13(5-8(2)14-7)9-3-10(15)12-6-11-9/h3,6-8H,4-5H2,1-2H3,(H,11,12,15)
• InChIKey: BFTQLASHOZWZSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,6-dimethylmorpholin-4-yl)pyrimidine-4-thiol
• IUPAC Traditional name: 6-(2,6-dimethylmorpholin-4-yl)pyrimidine-4-thiol
• Synonyms: 6-(2,6-dimethylmorpholin-4-yl)pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD09754019
• PubChem SID: 162099620
• PubChem CID: 45496275

CALCULATED PROPERTIES

• Acid pKa: 7.677094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.051572
• LogD (pH = 7.4): 1.8788458
• Log P: 2.0545511
• Molar Refractivity: 63.6998 cm^3
• Polarizability: 23.753178 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.271

Product Information

• Purity: 95+%