Mrv1572004191602082D          

 14 14  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   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
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   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
    0.7145    1.2375    0.0000 C   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
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
    0.7145   -0.4125    0.0000 N   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
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  4  1  4  0  0  0
  9  6  2  0  0  0  0
 10  5  1  4  0  0  0
 10  7  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007895

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN=C1NC(SC)=NC(N1)=NCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)

> <INCHI_KEY>
MGLWZSOBALDPEK-UHFFFAOYSA-N

> <FORMULA>
C8H15N5S

> <MOLECULAR_WEIGHT>
213.3

> <EXACT_MASS>
213.104816677

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.617250708654087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[6-(ethylimino)-4-(methylsulfanyl)-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]ethan-1-amine

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.7080037506666668

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.479646333196865

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.833657588971723

> <JCHEM_PKA_STRONGEST_BASIC>
5.992270165328472

> <JCHEM_POLAR_SURFACE_AREA>
61.14

> <JCHEM_REFRACTIVITY>
59.4323

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
simetryne

> <JCHEM_VEBER_RULE>
0

> <NAME>
Simetryn

> <CAS>
1014-70-6

> <SYNONYMS>
N2,N4-diethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine

$$$$