5-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 134010
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: CC1C(=O)N(C(=S)N1)c1ccccc1
• Canonical SMILES: S=C1NC(C(=O)N1c1ccccc1)C
• InChI: InChI=1S/C10H10N2OS/c1-7-9(13)12(10(14)11-7)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,14)
• InChIKey: XGPFPXALZVOKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 5-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
• Synonyms: PTH-alanine

Database IDs

• CAS Number: 4333-19-1
• EC Number: 224-373-6
• MDL Number: MFCD00027414
• PubChem SID: 162228287; 24898957
• PubChem CID: 2872314

CALCULATED PROPERTIES

• Acid pKa: 11.662264
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8900476
• LogD (pH = 7.4): 1.8900243
• Log P: 1.8900479
• Molar Refractivity: 58.2052 cm^3
• Polarizability: 22.738993 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: MU2628000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311 + H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C