N-methyl(methylsulfanyl)methanimidamide hydroiodide

• ChemBase ID: 146272
• Molecular Formular: C3H9IN2S
• Molecular Mass: 232.08643
• Monoisotopic Mass: 231.9531173
• SMILES: CNC(=N)SC.I
• Canonical SMILES: CNC(=N)SC.I
• InChI: InChI=1S/C3H8N2S.HI/c1-5-3(4)6-2;/h1-2H3,(H2,4,5);1H
• InChIKey: UDUMWDDMSHXGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl(methylsulfanyl)methanimidamide hydroiodide
• IUPAC Traditional name: N-methylmethylsulfanylmethanimidamide hydroiodide
• Synonyms: 1,2-Dimethyl-2-thiopsuedourea hydriodide; N,S-Dimethylisothiouronium hydriodide; 1,2-Dimethyl-2-thiopseudourea hydriodide; N,S-二甲基异硫代鎓氢化碘; 1,2-二甲基-2-异硫脲 氢碘酸盐

Database IDs

• CAS Number: 41306-45-0
• MDL Number: MFCD00192092
• PubChem SID: 24864413; 162240471
• PubChem CID: 12263909

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7238575
• LogD (pH = 7.4): -1.6840953
• Log P: 0.6910699
• Molar Refractivity: 39.7539 cm^3
• Polarizability: 11.205693 Å^3
• Polar Surface Area: 35.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136 °C(lit.); 134-136°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 98%
• Linear Formula: CH3SC(=NH)NHCH3 · HI

DETAILS

Sigma Aldrich - 391964

Packaging
25 g in glass bottle