2-N-ethyl-4-N-[2-(2H3)methyl(2H6)propan-2-yl]-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 178168
• Molecular Formular: C10H19N5S
• Molecular Mass: 241.35636
• Monoisotopic Mass: 241.13611663
• SMILES: n1c(nc(nc1SC)NC(C)(C)C)NCC
• Canonical SMILES: CCNc1nc(SC)nc(n1)NC(C)(C)C
• InChI: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
• InChIKey: IROINLKCQGIITA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-ethyl-4-N-[2-(^2H₃)methyl(^2H₆)propan-2-yl]-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-ethyl-4-N-[2-(^2H₃)methyl(^2H₆)propan-2-yl]-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
• Synonyms: N2-(1,1-Dimethylethyl-d9)-N4-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine; 2-Ethylamino-4-methylthio-6-tert-(butyl-d9)amino-1,3,5-triazine; 2-Methylthio-4-ethylamino-6-tert-(butyl-d9)amino-s-triazine; A 1866-d9; Clarosan-d9; GS 14260-d9; Igran-d9; Prebane-d9; Saterb-d9; Terbutrex-d9; Terbutryne-d9; tert-Butryn-d9; Terbutryn-d9

Database IDs

• PubChem SID: 164234078
• PubChem CID: 71752366

CALCULATED PROPERTIES

• Acid pKa: 14.30665
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4621172
• LogD (pH = 7.4): 2.8678322
• Log P: 2.876631
• Molar Refractivity: 74.0603 cm^3
• Polarizability: 25.899778 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T109952

A labelled triazine herbicide.

REFERENCES

• Campanella, L., et al.: Water Res., 35, 69 (2001)
• Kwok, A., et al.: Plant Physiol., 131, 1681 (2001)
• Adler, N., et al.: Environ. Toxicol. Chem., 26, 297 (2001)