3-phenyl-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 134292
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: c1ccc(cc1)N1C(=O)CNC1=S
• Canonical SMILES: O=C1CNC(=S)N1c1ccccc1
• InChI: InChI=1S/C9H8N2OS/c12-8-6-10-9(13)11(8)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)
• InChIKey: ZZRIQDWDJVLELF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 3-phenyl-2-sulfanylideneimidazolidin-4-one
• Synonyms: PTH-glycine; PTH-甘氨酸

Database IDs

• CAS Number: 2010-15-3
• EC Number: 217-927-3
• MDL Number: MFCD00027413
• PubChem SID: 162228569; 24898117
• PubChem CID: 700731

CALCULATED PROPERTIES

• Acid pKa: 11.756083
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3212833
• LogD (pH = 7.4): 1.3212646
• Log P: 1.3212836
• Molar Refractivity: 53.7113 cm^3
• Polarizability: 20.895958 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: MU4025000
• 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

Pharmacology Properties

• Gene Information: human ... CNR1(1268), CNR2(1269)rat ... Faah(29347)