Mrv1652306031608512D          

 20 22  0  0  0  0            999 V2000
    0.1694    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -0.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    1.5907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  2  0  0  0  0
 14 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  2  0  0  0  0
 17  8  1  0  0  0  0
 18 13  1  4  0  0  0
 18 15  2  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  9  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045126

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C=C(N)C=C1)N=C1NC(=CS1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4S/c1-10-4-5-12(16)7-13(10)18-15-19-14(9-20-15)11-3-2-6-17-8-11/h2-9H,16H2,1H3,(H,18,19)

> <INCHI_KEY>
JKQOCRHWVAAVFB-UHFFFAOYSA-N

> <FORMULA>
C15H14N4S

> <MOLECULAR_WEIGHT>
282.37

> <EXACT_MASS>
282.093917641

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.579304097445444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-N1-[4-(pyridin-3-yl)-2,3-dihydro-1,3-thiazol-2-ylidene]benzene-1,3-diamine

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.3035955236666665

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.505202016983493

> <JCHEM_PKA_STRONGEST_BASIC>
4.467542557054531

> <JCHEM_POLAR_SURFACE_AREA>
63.3

> <JCHEM_REFRACTIVITY>
86.9449

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-N1-[4-(pyridin-3-yl)-3H-1,3-thiazol-2-ylidene]benzene-1,3-diamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Methyl-N3-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]benzene-1,3-diamine dihydrochloride

> <CAS>
1143459-92-0

$$$$