5-butyl-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 109485
• Molecular Formular: C9H14N2OS
• Molecular Mass: 198.28526
• Monoisotopic Mass: 198.08268408
• SMILES: CCCCc1c(C)[nH]c(=S)[nH]c1=O
• Canonical SMILES: CCCCc1c(C)[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C9H14N2OS/c1-3-4-5-7-6(2)10-9(13)11-8(7)12/h3-5H2,1-2H3,(H2,10,11,12,13)
• InChIKey: CTHUKFGHEPDDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 5-butyl-6-methyl-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• Synonyms: 5-N-BUTYL-6-METHYL-2-THIOURACIL

Database IDs

• CAS Number: 29113-41-5
• PubChem SID: 162095192
• PubChem CID: 2725680

CALCULATED PROPERTIES

• Acid pKa: 8.037679
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9646645
• LogD (pH = 7.4): 1.8770304
• Log P: 1.9659078
• Molar Refractivity: 57.9394 cm^3
• Polarizability: 22.120415 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211236

MP Biomedicals Rare Chemical collection