(methylsulfanyl)methanimidamide hydroiodide

• ChemBase ID: 82337
• Molecular Formular: C2H7IN2S
• Molecular Mass: 218.05985
• Monoisotopic Mass: 217.93746723
• SMILES: N=C(SC)N.I
• Canonical SMILES: CSC(=N)N.I
• InChI: InChI=1S/C2H6N2S.HI/c1-5-2(3)4;/h1H3,(H3,3,4);1H
• InChIKey: LFXAECSQJSRSTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (methylsulfanyl)methanimidamide hydroiodide
• IUPAC Traditional name: methylsulfanylmethanimidamide hydroiodide
• Synonyms: Methyl carbamimidothioate hydroiodide; S-Methylisothiourea hydroiodide; methyl aminomethanimidothioate hydroiodide

Database IDs

• CAS Number: 4338-95-8
• MDL Number: MFCD00035598
• PubChem SID: 162069456
• PubChem CID: 197812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0011563
• LogD (pH = 7.4): -1.9397736
• Log P: 0.4134605
• Molar Refractivity: 34.9793 cm^3
• Polarizability: 9.368552 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-117°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%