(2H3)methyl[(E)-1-(methylsulfanyl)-2-nitroethenyl]amine

• ChemBase ID: 173996
• Molecular Formular: C4H8N2O2S
• Molecular Mass: 148.18352
• Monoisotopic Mass: 148.03064851
• SMILES: C(=C\[N+](=O)[O-])(\NC)/SC
• Canonical SMILES: CN/C(=C\[N+](=O)[O-])/SC
• InChI: InChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3/b4-3+
• InChIKey: YQFHPXZGXNYYLD-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl[(E)-1-(methylsulfanyl)-2-nitroethenyl]amine
• IUPAC Traditional name: (^2H₃)methyl[(E)-1-(methylsulfanyl)-2-nitroethenyl]amine
• Synonyms: N-Methyl-1-(methylthio)-2-nitro-ethenamine-d3; 1-(Methylamino)-1-(methylthio)-2-nitroethene-d3; 2-(Methylthio)-2-(methylamino)-1-nitroethene-d3; 1-(Methylthio)-2-nitro-N-methylethyleneamine-d3; N-Methyl-1-(methylthio)-2-nitroethenamine-d3

Database IDs

• PubChem SID: 164229906
• PubChem CID: 71750466

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90775996
• LogD (pH = 7.4): 0.9078007
• Log P: 0.9078012
• Molar Refractivity: 46.7461 cm^3
• Polarizability: 14.042721 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M323022

Intermediate in the preparation of labelled Ranitidine.

REFERENCES

• Beaulieu, N., et al.: J. Pharm. Sci., 77, 889 (1988)
• Buchholz, M., et al.: J. Med. Chem., 52, 7069 (1988)