N,N-dipropyl(propylsulfanyl)formamide

• ChemBase ID: 112170
• Molecular Formular: C10H21NOS
• Molecular Mass: 203.34484
• Monoisotopic Mass: 203.1343853
• SMILES: CCCSC(=O)N(CCC)CCC
• 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(propylsulfanyl)formamide
• IUPAC Traditional name: vernolate
• Synonyms: PROPYL-N-di-n-PROPYLTHIOLCARBAMATE; N,N-Dipropylcarbamothioic Acid S-Propyl Ester; Dipropylthiocarbamic Acid S-Propyl Ester; PPTC; Perbulate; Propyl Dipropylthiolcarbamate; R-1607; S-n-Propyl N,N-Dipropylthiocarbamate; Vanalate; Vernam; Vernolate; S-Propyl dipropylthiocarbamate; Vernolat; S-丙基二丙基硫代氨基甲酸酯; 灭草猛

Database IDs

• CAS Number: 1929-77-7
• EC Number: 217-681-7
• MDL Number: MFCD00078733
• Beilstein Number: 1767659
• PubChem SID: 24899235; 162097208; 24869273
• PubChem CID: 16003

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: 23.460642 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: FA4725000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 2; 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36; 22-51/53
• Safety Statements: 26-36; 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H302-H411
• GHS Precautionary statements: P273; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C10H21NOS

DETAILS

MP Biomedicals - 05222811

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 45704

Application
Vernolat is an herbicide, also known as S-Propyl dipropylthiocarbamate. It is a thiocarbamate compound that is also used as a general pesticide. It is commonly used to kill weeds in soybeans, peanuts and sweet potatoes .
Biochem/physiol Actions
Vernolat has been shown to inhibit aldehyde dehydrogenase (ALDH) in vivo 1. It is genotoxic by causing chromosomal changes such as chromatid exchanges and chromosomal aberrations in vitro 2.
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - 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)