3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 244539
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: N1(C(=S)NCC1=O)c1c(C)cccc1
• Canonical SMILES: O=C1CNC(=S)N1c1ccccc1C
• InChI: InChI=1S/C10H10N2OS/c1-7-4-2-3-5-8(7)12-9(13)6-11-10(12)14/h2-5H,6H2,1H3,(H,11,14)
• InChIKey: ZHTNDAVHZOOXLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
• Synonyms: 3-(2-methylphenyl)-2-thioxoimidazolidin-4-one

Database IDs

• CAS Number: 32607-34-4
• MDL Number: MFCD03422809
• PubChem SID: 164300449
• PubChem CID: 1520134

CALCULATED PROPERTIES

• Acid pKa: 11.763985
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8347048
• LogD (pH = 7.4): 1.8346864
• Log P: 1.834705
• Molar Refractivity: 58.7525 cm^3
• Polarizability: 22.661697 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.463

Product Information

• Purity: 95%