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

• ChemBase ID: 116516
• Molecular Formular: C13H17N3O2S
• Molecular Mass: 279.35798
• Monoisotopic Mass: 279.1041478
• SMILES: N1(C(=O)CC(C1)CSC(=N)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)CSC(=N)N
• InChI: InChI=1S/C13H17N3O2S/c1-18-11-4-2-10(3-5-11)16-7-9(6-12(16)17)8-19-13(14)15/h2-5,9H,6-8H2,1H3,(H3,14,15)
• InChIKey: JDEWAAYFRXLRSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661143
• PubChem SID: 162101570
• PubChem CID: 45496485

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4720684
• LogD (pH = 7.4): -1.4050282
• Log P: 0.9424645
• Molar Refractivity: 86.4641 cm^3
• Polarizability: 29.321457 Å^3
• Polar Surface Area: 79.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.51

Product Information

• Purity: 95+%
• Salt Data: CH3SO3H