1-[amino(methylsulfanyl)methylidene]guanidine hydroiodide

• ChemBase ID: 245456
• Molecular Formular: C3H9IN4S
• Molecular Mass: 260.09983
• Monoisotopic Mass: 259.95926531
• SMILES: N(=C(\SC)/N)/C(=N)N.I
• Canonical SMILES: CS/C(=N/C(=N)N)/N.I
• InChI: InChI=1S/C3H8N4S.HI/c1-8-3(6)7-2(4)5;/h1H3,(H5,4,5,6,7);1H
• InChIKey: PGWVITGVIBSMTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[amino(methylsulfanyl)methylidene]guanidine hydroiodide
• IUPAC Traditional name: 1-[amino(methylsulfanyl)methylidene]guanidine hydroiodide
• Synonyms: 1-[amino(methylsulfanyl)methylidene]guanidine hydroiodide

Database IDs

• MDL Number: MFCD23144068
• PubChem SID: 164301366
• PubChem CID: 71757715

CALCULATED PROPERTIES

• Acid pKa: 19.558926
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6628854
• LogD (pH = 7.4): -2.6627305
• Log P: -0.24745187
• Molar Refractivity: 45.4011 cm^3
• Polarizability: 13.102314 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.808

Product Information

• Purity: 95%