(methylsulfanyl)(15N2)methanimidamide

• ChemBase ID: 173853
• Molecular Formular: C2H6N2S
• Molecular Mass: 93.12691263
• Monoisotopic Mass: 93.02259383
• SMILES: [15NH]=[13C]([15NH2])SC
• Canonical SMILES: CS[13C](=[15NH])[15NH2]
• InChI: InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)/i2+1,3+1,4+1
• InChIKey: SDDKIZNHOCEXTF-VWNJCJTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (methylsulfanyl)(^1^5N₂)methanimidamide
• IUPAC Traditional name: methylsulfanyl(^1^5N₂)methanimidamide
• Synonyms: Carbamimidothioic-13C,15N2 Acid Methyl Ester Sulfate; S-Methyl-isothiouronium-13C,15N2 Sulfate; S-Methyl-isothiouronium-13C,15N2 Hemisulfate

Database IDs

• PubChem SID: 164229763
• PubChem CID: 11062307

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

DETAILS

Toronto Research Chemicals - M314962

Intermediate of labelled 4-Hydroxydebrisoquine.

REFERENCES

• Young, R.C., et al.: J. Med. Chem., 31, 670 (1988)