(methylsulfanyl)methanimidamide; sulfuric acid

• ChemBase ID: 53553
• Molecular Formular: C2H8N2O4S2
• Molecular Mass: 188.22592
• Monoisotopic Mass: 187.99254875
• SMILES: S(=O)(=O)(O)O.C(=N)(N)SC
• Canonical SMILES: OS(=O)(=O)O.CSC(=N)N
• InChI: InChI=1S/C2H6N2S.H2O4S/c1-5-2(3)4;1-5(2,3)4/h1H3,(H3,3,4);(H2,1,2,3,4)
• InChIKey: NNBBQNFHCVVQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (methylsulfanyl)methanimidamide; sulfuric acid
• IUPAC Traditional name: methylsulfanylmethanimidamide; sulfuric acid
• Synonyms: Methyl imidothiocarbamate sulfate; Methyl Thiopseudourea Sulfate; 2-Methyl-2-Thiopseudourea Sulfate; S-METHYLTHIOUREA SULFATE

Database IDs

• CAS Number: 867-44-7
• EC Number: 212-759-7
• MDL Number: MFCD00135509
• PubChem SID: 162058316
• PubChem CID: 75270

CALCULATED PROPERTIES

• Acid pKa: -3.034349
• 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: 240-241°C (decomposes)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >99%

DETAILS

MP Biomedicals - 02199536

Crystalline
M.P.: 240.5°C with decompensation.
Purity: >99%