Mrv1572004251604382D          

 15 16  0  0  0  0            999 V2000
    6.3235    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.8777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.5678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.5678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 13 11  1  4  0  0  0
 13 12  2  0  0  0  0
 14  3  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008193

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C=CSC1=NC1=C(C)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2S/c1-9-4-5-11(10(2)8-9)13-12-14(3)6-7-15-12/h4-8H,1-3H3

> <INCHI_KEY>
YUAUPYJCVKNAEC-UHFFFAOYSA-N

> <FORMULA>
C12H14N2S

> <MOLECULAR_WEIGHT>
218.32

> <EXACT_MASS>
218.087769633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.714497470002094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,4-dimethylphenyl)-3-methyl-2,3-dihydro-1,3-thiazol-2-imine

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.8276868203333327

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.711271338330674

> <JCHEM_POLAR_SURFACE_AREA>
15.6

> <JCHEM_REFRACTIVITY>
69.0542

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,4-dimethylphenyl)-3-methyl-1,3-thiazol-2-imine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Cymiazole

> <CAS>
61676-87-7

$$$$