6-tert-butyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 41682
• Molecular Formular: C8H12N2OS
• Molecular Mass: 184.25868
• Monoisotopic Mass: 184.06703401
• SMILES: [nH]1c(=S)[nH]c(cc1=O)C(C)(C)C
• Canonical SMILES: O=c1cc([nH]c(=S)[nH]1)C(C)(C)C
• InChI: InChI=1S/C8H12N2OS/c1-8(2,3)5-4-6(11)10-7(12)9-5/h4H,1-3H3,(H2,9,10,11,12)
• InChIKey: CRAATBUZPWCJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 6-tert-butyl-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• Synonyms: 6-(tert-Butyl)-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone

Database IDs

• CAS Number: 66698-66-6
• MDL Number: MFCD00466456
• PubChem SID: 162046445
• PubChem CID: 737911

CALCULATED PROPERTIES

• Acid pKa: 8.085679
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.501034
• LogD (pH = 7.4): 1.4217422
• Log P: 1.5021473
• Molar Refractivity: 53.173 cm^3
• Polarizability: 20.278233 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178 °C; 176-178°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%