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

• ChemBase ID: 56224
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: C1(=C(NC(=S)NC1c1ccccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1
• InChI: InChI=1S/C14H16N2O2S/c1-3-18-13(17)11-9(2)15-14(19)16-12(11)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,15,16,19)
• InChIKey: QMFBVGUFEGVPNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methyl-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-6-phenyl-2-sulfanylidene-3,6-dihydro-1H-pyrimidine-5-carboxylate
• Synonyms: Ethyl 6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate; ethyl 6-methyl-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Database IDs

• CAS Number: 33458-26-3
• MDL Number: MFCD00188414
• PubChem SID: 162060987
• PubChem CID: 2737412

CALCULATED PROPERTIES

• Acid pKa: 10.881581
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.1301703
• LogD (pH = 7.4): 2.130045
• Log P: 2.130172
• Molar Refractivity: 79.4248 cm^3
• Polarizability: 30.560963 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180°C; 206 - 208°C
• Hydrophobicity(logP): 2.754

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%