Mrv1652309241721522D          

 18 19  0  0  0  0            999 V2000
    3.8232   -5.6828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405   -4.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8566   -6.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5669   -4.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405   -5.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8566   -5.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -4.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8566   -4.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -4.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5669   -7.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405   -7.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8566   -3.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -4.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267   -5.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098   -4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5669   -3.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2831   -4.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2831   -3.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016422

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)CCN(CC1=CSC=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3

> <INCHI_KEY>
RCGYDFVCAAKKNG-UHFFFAOYSA-N

> <FORMULA>
C14H19N3S

> <MOLECULAR_WEIGHT>
261.39

> <EXACT_MASS>
261.129968798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.56954751530001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(dimethylamino)ethyl]-N-[(thiophen-3-yl)methyl]pyridin-2-amine

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.9816343703333326

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.76397188761556

> <JCHEM_POLAR_SURFACE_AREA>
19.37

> <JCHEM_REFRACTIVITY>
78.3807

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thenyldiamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Thenyldiamine

> <CAS>
91-79-2

$$$$