2-(2-Amino-phenyl)-1-morpholin-4-yl-ethanethione

ID: ALA1096413

PubChem CID: 46887261

Max Phase: Preclinical

Molecular Formula: C12H16N2OS

Molecular Weight: 236.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccccc1CC(=S)N1CCOCC1

Standard InChI:  InChI=1S/C12H16N2OS/c13-11-4-2-1-3-10(11)9-12(16)14-5-7-15-8-6-14/h1-4H,5-9,13H2

Standard InChI Key:  RWALTUQQYZMSMM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -3.9514  -12.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526  -13.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378  -13.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213  -13.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242  -12.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396  -11.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113  -11.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953  -12.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823  -11.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385  -12.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493  -11.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504  -10.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346  -10.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825  -10.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921  -12.9909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420  -10.9372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  5  7  1  0
  8 15  2  0
  3  4  2  0
  6 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1096413

   2-(2-Aminophenyl)-1-morpholin-4-ylethanethione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 236.34

Molecular Weight (Monoisotopic): 236.0983

AlogP: 1.47

#Rotatable Bonds: 2

Polar Surface Area: 38.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.74

CX LogP: 1.09

CX LogD: 1.09

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.62

Np Likeness Score: -1.03

References

1. Bandgar BP, Gawande SS, Warangkar SC, Totre JV..  (2010)  Silica-supported fluoroboric acid (HBF(4)-SiO(2)) catalyzed highly productive synthesis of thiomorpholides as activators of l-asparaginase as well as the antioxidant agent.,  18  (10): [PMID:20403702] [10.1016/j.bmc.2010.03.033]

Source

Source(1):

• Scientific Literature