Mrv1572004191602142D          

 18 18  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    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
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    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
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
 12  6  1  4  0  0  0
 12  9  2  0  0  0  0
 13  8  1  4  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  3  1  0  0  0  0
 17  7  1  0  0  0  0
 18  4  1  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008095

> <DATABASE_NAME>
chemdb

> <SMILES>
COCCCN=C1NC(NC(SC)=N1)=NC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
DDUIUBPJPOKOMV-UHFFFAOYSA-N

> <FORMULA>
C11H21N5OS

> <MOLECULAR_WEIGHT>
271.38

> <EXACT_MASS>
271.14668149

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.813667922220183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methoxy-N-[4-(methylsulfanyl)-6-[(propan-2-yl)imino]-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]propan-1-amine

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.7807550513333334

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.445430825718045

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.799720449167056

> <JCHEM_PKA_STRONGEST_BASIC>
5.927997894112565

> <JCHEM_POLAR_SURFACE_AREA>
70.37

> <JCHEM_REFRACTIVITY>
75.0114

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(isopropylimino)-6-(methylsulfanyl)-3,5-dihydro-1,3,5-triazin-2-ylidene]-3-methoxypropan-1-amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methoprotryne

> <CAS>
841-06-5

$$$$