1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 798570
• Molecular Formular: C12H17N3OS
• Molecular Mass: 251.34788
• Monoisotopic Mass: 251.10923318
• SMILES: N1(C(=S)N(C(=O)C1=CC=C1N(CCC1)C)C)C
• Canonical SMILES: CN1CCCC1=CC=C1C(=O)N(C(=S)N1C)C
• InChI: InChI=1S/C12H17N3OS/c1-13-8-4-5-9(13)6-7-10-11(16)15(3)12(17)14(10)2/h6-7H,4-5,8H2,1-3H3
• InChIKey: SXRPCRZFBUCPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylideneimidazolidin-4-one
• Synonyms: 1,3-dimethyl-5-((1-methyl-2-pyrrolidinylidene)ethylidene)-2-thioxoimidazolidine-4-one

Database IDs

• CAS Number: 2445-60-5

CALCULATED PROPERTIES

• Molar Refractivity: 76.3779 cm^3
• Polarizability: 27.81257 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.914106
• LogD (pH = 7.4): -0.14197259
• Log P: 0.648165

PROPERTIES

Product Information

• Purity: 98%