N-(prop-2-en-1-yl)(methylsulfanyl)methanimidamide hydroiodide

• ChemBase ID: 79576
• Molecular Formular: C5H11IN2S
• Molecular Mass: 258.12371
• Monoisotopic Mass: 257.96876736
• SMILES: N=C(NCC=C)SC.I
• Canonical SMILES: CSC(=N)NCC=C.I
• InChI: InChI=1S/C5H10N2S.HI/c1-3-4-7-5(6)8-2;/h3H,1,4H2,2H3,(H2,6,7);1H
• InChIKey: GSXDZEGUVAJORG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)(methylsulfanyl)methanimidamide hydroiodide
• IUPAC Traditional name: N-(prop-2-en-1-yl)methylsulfanylmethanimidamide hydroiodide
• Synonyms: methyl (allylamino)methanimidothioate hydroiodide

Database IDs

• MDL Number: MFCD00100539
• PubChem SID: 162044339
• PubChem CID: 2775231

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9897636
• LogD (pH = 7.4): -0.78407395
• Log P: 1.4223198
• Molar Refractivity: 48.9166 cm^3
• Polarizability: 14.64547 Å^3
• Polar Surface Area: 35.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true