(E)-[2-methyl-2-(methylsulfanyl)propylidene]amino N-(2H3)methylcarbamate

• ChemBase ID: 159631
• Molecular Formular: C7H14N2O2S
• Molecular Mass: 190.26326
• Monoisotopic Mass: 190.0775987
• SMILES: C(/C=N/OC(=O)NC)(C)(C)SC
• Canonical SMILES: CNC(=O)O/N=C/C(SC)(C)C
• InChI: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+
• InChIKey: QGLZXHRNAYXIBU-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-[2-methyl-2-(methylsulfanyl)propylidene]amino N-(^2H₃)methylcarbamate
• IUPAC Traditional name: (E)-[2-methyl-2-(methylsulfanyl)propylidene]amino N-(^2H₃)methylcarbamate
• Synonyms: 2-Methyl-2-(methylthio)propanal O-[(Methylamino-d3)carbonyl]oxime; 2-Methyl-2-(methylthio)propionaldehyde O-(Methylcarbamoyl-d3)oxime; NSC 379586-d3; OMS 771-d3; Temik-d3; Temik 10G-d3; Temik G 10-d3; UC 21149-d3; Aldicarb-d3

Database IDs

• PubChem SID: 162253766
• PubChem CID: 71313070

CALCULATED PROPERTIES

• Acid pKa: 14.33155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2755873
• LogD (pH = 7.4): 1.2756453
• Log P: 1.2756461
• Molar Refractivity: 49.9523 cm^3
• Polarizability: 19.350794 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A514652

Labelled Aldicarb (A514650). Aldicar is used as an insecticide.

REFERENCES

• Ashby, J., et al.: Environ. Mutagen., 7, 919 (1985)
• Ashby, J., et al.: Mutat. Res., 257, 229 (1985)
• Kazius, J., et al.: J. Med. Chem., 48, 312 (1985)
• Benigni, R., et al.: Mutagenesis, 25, 335 (1985)