6-amino-1-ethyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 58627
• Molecular Formular: C6H9N3OS
• Molecular Mass: 171.22016
• Monoisotopic Mass: 171.04663292
• SMILES: [nH]1c(=S)n(c(cc1=O)N)CC
• Canonical SMILES: CCn1c(N)cc(=O)[nH]c1=S
• InChI: InChI=1S/C6H9N3OS/c1-2-9-4(7)3-5(10)8-6(9)11/h3H,2,7H2,1H3,(H,8,10,11)
• InChIKey: RGNSLWRZHTXPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-ethyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-1-ethyl-2-sulfanylidene-3H-pyrimidin-4-one
• Synonyms: 6-Amino-1-ethyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

Database IDs

• MDL Number: MFCD08558475
• PubChem SID: 162063390
• PubChem CID: 3983561

CALCULATED PROPERTIES

• Acid pKa: 7.976855
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.10681699
• LogD (pH = 7.4): 0.013017197
• Log P: 0.11386326
• Molar Refractivity: 56.5415 cm^3
• Polarizability: 17.742067 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false