N,N-dipropyl[(2H7)propylsulfanyl]formamide

• ChemBase ID: 179449
• Molecular Formular: C10H21NOS
• Molecular Mass: 203.34484
• Monoisotopic Mass: 203.1343853
• SMILES: C(CSC(=O)N(CCC)CCC)C
• Canonical SMILES: CCCSC(=O)N(CCC)CCC
• InChI: InChI=1S/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3
• InChIKey: OKUGPJPKMAEJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dipropyl[(^2H₇)propylsulfanyl]formamide
• IUPAC Traditional name: N,N-dipropyl(^2H₇)propylsulfanylformamide
• Synonyms: N,N-Dipropylcarbamothioic Acid S-(Propyl-d7) Ester; Dipropylthiocarbamic Acid S-(Propyl-d7) Ester; PPTC-d7; Perbulate-d7; (Propyl-d7) Dipropylthiolcarbamate; R-1607-d7; S-(Propyl-d7) Dipropylthiocarbamate; S-n-(Propyl-d7) N,N-Dipropylthiocarbamate; Vanalate-d7; Vernam-d7; Vernolate-d7

Database IDs

• PubChem SID: 164235359
• PubChem CID: 71752922

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3251975
• LogD (pH = 7.4): 3.3251975
• Log P: 3.3251975
• Molar Refractivity: 60.0456 cm^3
• Polarizability: 23.457664 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - V128702

Labelled Vernolate (V128700). Vernolate is used as pesticide.

REFERENCES

• Paya, P., et al.: Anal. Bioanal. Chem., 389, 1697 (2007)
• Anastassiades, M., et al.: Pesticide Chemistry, 439 (2007)