(NZ)-N-[(methylsulfanyl)(morpholin-4-yl)methylidene]cyclopropanamine hydroiodide

• ChemBase ID: 257935
• Molecular Formular: C9H17IN2OS
• Molecular Mass: 328.21355
• Monoisotopic Mass: 328.01063217
• SMILES: C(=N\C1CC1)(/N1CCOCC1)\SC.I
• Canonical SMILES: CS/C(=N\C1CC1)/N1CCOCC1.I
• InChI: InChI=1S/C9H16N2OS.HI/c1-13-9(10-8-2-3-8)11-4-6-12-7-5-11;/h8H,2-7H2,1H3;1H/b10-9-
• InChIKey: TUAOSEBDRKIYSE-KVVVOXFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (NZ)-N-[(methylsulfanyl)(morpholin-4-yl)methylidene]cyclopropanamine hydroiodide
• IUPAC Traditional name: (NZ)-N-[(methylsulfanyl)(morpholin-4-yl)methylidene]cyclopropanamine hydroiodide
• Synonyms: methyl N-cyclopropylmorpholine-4-carbimidothioate hydroiodide

Database IDs

• MDL Number: MFCD11505572
• PubChem SID: 164313845
• PubChem CID: 42960861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5934202
• LogD (pH = 7.4): 0.9275539
• Log P: 1.4237862
• Molar Refractivity: 55.8161 cm^3
• Polarizability: 21.496868 Å^3
• Polar Surface Area: 24.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.246

Product Information

• Purity: 95%