[2-(5-oxo-1-propylpyrrolidin-2-yl)acetyl]thiourea

• ChemBase ID: 160510
• Molecular Formular: C10H17N3O2S
• Molecular Mass: 243.32588
• Monoisotopic Mass: 243.1041478
• SMILES: C1(=O)CCC(N1CCC)CC(=O)NC(=S)N
• Canonical SMILES: CCCN1C(CC(=O)NC(=S)N)CCC1=O
• InChI: InChI=1S/C10H17N3O2S/c1-2-5-13-7(3-4-9(13)15)6-8(14)12-10(11)16/h7H,2-6H2,1H3,(H3,11,12,14,16)
• InChIKey: CRPIDIWYUDKQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(5-oxo-1-propylpyrrolidin-2-yl)acetyl]thiourea
• IUPAC Traditional name: 2-(5-oxo-1-propylpyrrolidin-2-yl)acetylthiourea
• Synonyms: BI-II 751 xx; N-(Aminothioxomethyl)-5-oxo-1-propyl-2-pyrrolidineacetamide

Database IDs

• CAS Number: 936751-11-0
• PubChem SID: 162254645
• PubChem CID: 70702460

CALCULATED PROPERTIES

• Acid pKa: 9.882076
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.036131565
• LogD (pH = 7.4): 0.034751065
• Log P: 0.036149975
• Molar Refractivity: 64.9371 cm^3
• Polarizability: 25.429592 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Tan Solid
• Melting Point: 213-215°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A630480

An impurity of pramipexole production

REFERENCES

• Jancic, B., et al.: Acta Chim. Slov., 54, 49 (2007)