Marvin  04200710592D          

 15 15  0  0  0  0            999 V2000
    0.0000    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.9350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.9350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.5225    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  1  2  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  4  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  2  1  0  0  0  0
  6  8  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <ID>
CHEBI:22472

> <NAME>
ametryn

> <DEFINITION>
A methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by an ethylamino and an isopropylamino group at positions 4 and 6 respectively.

> <STAR>
3

> <SYNONYM>
N(2)-ethyl-6-(methylsulfanyl)-N(4)-(propan-2-yl)-1,3,5-triazine-2,4-diamine; N-ethyl-N'-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine; N-ethyl-N'-(1-methylethyl)-6-(methylthio)-2,4-diaminetriazine; N-ethyl-N'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine; N-ethyl-6-(methylsulfanyl)-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine; Gesapax; Evik; ametryne; ametryn; Ametrex; 2-methylthio-4-ethylamino-6-isopropylamino-s-triazine; 2-ethylamino-4-isopropylamino-6-methylmercapto-s-triazine; 2-(methylthio)-4-(ethylamino)-6-(isopropylamino)-s-triazine

> <IUPAC_NAME>
N(2)-ethyl-N(4)-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine

> <FORMULA>
C9H17N5S

> <MASS>
227.33098

> <MONOISOTOPIC_MASS>
227.12047

> <CHARGE>
0

> <SMILES>
CCNc1nc(NC(C)C)nc(SC)n1

> <INCHI>
InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)

> <INCHIKEY>
RQVYBGPQFYCBGX-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
613099

> <CAS_REGISTRY_NUMBER>
834-12-8

> <REAXYS_REGISTRY_NUMBER>
613099

> <CHEMIDPLUS>
834-12-8

> <KEGG_COMPOUND_ACCESSION>
C18700

> <METACYC_ACCESSION>
CPD-9343

> <NIST_CHEMISTRY_WEBBOOK>
834-12-8

> <PDBECHEM_ACCESSION>
RYN

> <PESTICIDES_ACCESSION>
ametryn

> <PUBMED_CITATION>
21626650; 23566464; 24413480; 24579518; 24757962

$$$$