({[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl}sulfanyl)methanimidamide

• ChemBase ID: 116515
• Molecular Formular: C12H14FN3OS
• Molecular Mass: 267.3224632
• Monoisotopic Mass: 267.0841613
• SMILES: N1(C(=O)CC(C1)CSC(=N)N)c1ccc(cc1)F
• Canonical SMILES: NC(=N)SCC1CN(C(=O)C1)c1ccc(cc1)F
• InChI: InChI=1S/C12H14FN3OS/c13-9-1-3-10(4-2-9)16-6-8(5-11(16)17)7-18-12(14)15/h1-4,8H,5-7H2,(H3,14,15)
• InChIKey: WSUFLUOCRRSKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl}sulfanyl)methanimidamide
• IUPAC Traditional name: {[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl}sulfanylmethanimidamide
• Synonyms: [1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl imidothiocarbamate metanesulfonate

Database IDs

• MDL Number: MFCD16661142
• PubChem SID: 162102384
• PubChem CID: 45496484

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1716952
• LogD (pH = 7.4): -1.104655
• Log P: 1.2428377
• Molar Refractivity: 80.2173 cm^3
• Polarizability: 26.494013 Å^3
• Polar Surface Area: 70.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.707

Product Information

• Purity: 95+%
• Salt Data: CH3SO3H