Mrv0541 04251300582D          

 15 15  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  2  0  0  0  0
  3 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3791

> <DATABASE_NAME>
t3db

> <SMILES>
CCNC1=NC(NC(C)C)=NC(SC)=N1

> <INCHI_IDENTIFIER>
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)

> <INCHI_KEY>
RQVYBGPQFYCBGX-UHFFFAOYSA-N

> <FORMULA>
C9H17N5S

> <MOLECULAR_WEIGHT>
227.33

> <EXACT_MASS>
227.120466259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.37537517959419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2-ethyl-6-(methylsulfanyl)-N4-(propan-2-yl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.5960544100000007

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.016974706279644

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.632623863778978

> <JCHEM_PKA_STRONGEST_BASIC>
5.741342099627418

> <JCHEM_POLAR_SURFACE_AREA>
62.730000000000004

> <JCHEM_REFRACTIVITY>
69.4221

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ametrine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3791

> <NAME>
Ametryn

> <CAS>
834-12-8

> <SYNONYMS>
2-(methylthio)-4-(Ethylamino)-6-(isopropylamino)-S-triazine; 2-Ethylamino-4-isopropylamino-6-methylmercapto-S-triazine; 2-methylthio-4-Ethylamino-6-isopropylamino-S-triazine; Ametrex; Ametryne; Evik; Gesapax; N-Ethyl-n'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine; N-Ethyl-n'-(1-methylethyl)-6-(methylthio)-2,4-diaminetriazine; N-Ethyl-n'-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Herbicide; Synthetic Compound

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