2-(2,5-dioxoimidazolidin-1-yl)ethanethioamide

• ChemBase ID: 256906
• Molecular Formular: C5H7N3O2S
• Molecular Mass: 173.19298
• Monoisotopic Mass: 173.02589748
• SMILES: N1(C(=O)NCC1=O)CC(=S)N
• Canonical SMILES: NC(=S)CN1C(=O)CNC1=O
• InChI: InChI=1S/C5H7N3O2S/c6-3(11)2-8-4(9)1-7-5(8)10/h1-2H2,(H2,6,11)(H,7,10)
• InChIKey: HJUDASUSKSEOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxoimidazolidin-1-yl)ethanethioamide
• IUPAC Traditional name: 2-(2,5-dioxoimidazolidin-1-yl)ethanethioamide
• Synonyms: 2-(2,5-dioxoimidazolidin-1-yl)ethanethioamide

Database IDs

• MDL Number: MFCD09930701
• PubChem SID: 164312816
• PubChem CID: 24692374

CALCULATED PROPERTIES

• Acid pKa: 11.641545
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6658742
• LogD (pH = 7.4): -1.6658622
• Log P: -1.6656342
• Molar Refractivity: 41.8405 cm^3
• Polarizability: 16.27468 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.542

Product Information

• Purity: 95%