N'-cyano-N-methyl(methylsulfanyl)methanimidamide

• ChemBase ID: 150674
• Molecular Formular: C4H7N3S
• Molecular Mass: 129.18348
• Monoisotopic Mass: 129.03606824
• SMILES: CN/C(=N/C#N)/SC
• Canonical SMILES: N#C/N=C(\SC)/NC
• InChI: InChI=1S/C4H7N3S/c1-6-4(8-2)7-3-5/h1-2H3,(H,6,7)
• InChIKey: MHGGQXIPBPGZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cyano-N-methyl(methylsulfanyl)methanimidamide; (Z)-N'-cyano-N-methyl(methylsulfanyl)methanimidamide
• IUPAC Traditional name: N'-cyano-N-methylmethylsulfanylmethanimidamide; (Z)-N'-cyano-N-methylmethylsulfanylmethanimidamide
• Synonyms: S-Methyl N-cyano-N′-methylcarbamimidothioate; methyl N'-cyano-N-methylimidothiocarbamate; N-氰基-N′S-二甲基异硫脲

Database IDs

• CAS Number: 5848-24-8
• EC Number: 227-440-8
• MDL Number: MFCD00001766; MFCD00078154
• PubChem SID: 24853490; 162244835
• PubChem CID: 111103

CALCULATED PROPERTIES

• Acid pKa: 19.011532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89325505
• LogD (pH = 7.4): 0.89523715
• Log P: 0.8952625
• Molar Refractivity: 35.1946 cm^3
• Polarizability: 12.915102 Å^3
• Polar Surface Area: 48.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 203°C; 202-203 °C(lit.)
• Hydrophobicity(logP): 0.132

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: CH3NHC(=NCN)SCH3

DETAILS

Sigma Aldrich - 225304

Packaging
25 g in glass bottle