5-ethyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 70722
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: [nH]1c(=S)[nH]c(=O)c(c1)CC
• Canonical SMILES: CCc1c[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C6H8N2OS/c1-2-4-3-7-6(10)8-5(4)9/h3H,2H2,1H3,(H2,7,8,9,10)
• InChIKey: JYBWJPAOAQCXAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 5-ethyl-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• Synonyms: 5-Ethyl-2-thiouracil; 5-Ethyl-2-thiouracil

Database IDs

• CAS Number: 34171-37-4
• MDL Number: MFCD00079592
• PubChem SID: 24894543; 162036435
• PubChem CID: 3002042

CALCULATED PROPERTIES

• Acid pKa: 8.054209
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.873501
• LogD (pH = 7.4): 0.78882504
• Log P: 0.87469774
• Molar Refractivity: 42.9183 cm^3
• Polarizability: 16.596611 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >99% (TLC); 95+%