ethyl 1,6-dimethyl-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 39820
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: C1(=C(N(C(=S)NC1c1ccccc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccccc1
• InChI: InChI=1S/C15H18N2O2S/c1-4-19-14(18)12-10(2)17(3)15(20)16-13(12)11-8-6-5-7-9-11/h5-9,13H,4H2,1-3H3,(H,16,20)
• InChIKey: KPURGESNELLKCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,6-dimethyl-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 1,6-dimethyl-4-phenyl-2-sulfanylidene-3,4-dihydropyrimidine-5-carboxylate
• Synonyms: Ethyl 1,6-dimethyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

Database IDs

• CAS Number: 108958-81-2
• MDL Number: MFCD01112452
• PubChem SID: 161003127
• PubChem CID: 2784297

CALCULATED PROPERTIES

• Acid pKa: 12.195511
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.353847
• LogD (pH = 7.4): 2.353841
• Log P: 2.353848
• Molar Refractivity: 84.3215 cm^3
• Polarizability: 32.40449 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152 °C; 150-152°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%