6-amino-5-benzoyl-1-methyl-1,2-dihydropyrimidine-2-thione

• ChemBase ID: 40942
• Molecular Formular: C12H11N3OS
• Molecular Mass: 245.30024
• Monoisotopic Mass: 245.06228299
• SMILES: c1(c(n(c(=S)nc1)C)N)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1cnc(=S)n(c1N)C)c1ccccc1
• InChI: InChI=1S/C12H11N3OS/c1-15-11(13)9(7-14-12(15)17)10(16)8-5-3-2-4-6-8/h2-7H,13H2,1H3
• InChIKey: VAEFXRDLMYHPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-benzoyl-1-methyl-1,2-dihydropyrimidine-2-thione
• IUPAC Traditional name: 6-amino-5-benzoyl-1-methylpyrimidine-2-thione
• Synonyms: (6-Amino-1-methyl-2-thioxo-1,2-dihydro-5-pyrimidinyl)(phenyl)methanone

Database IDs

• MDL Number: MFCD02947011
• PubChem SID: 162045705
• PubChem CID: 2763723

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3065152
• LogD (pH = 7.4): 1.3074106
• Log P: 1.307422
• Molar Refractivity: 80.7938 cm^3
• Polarizability: 26.910425 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 240 °C; 237-240°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%