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

ID: ALA1097742

PubChem CID: 347128

Max Phase: Preclinical

Molecular Formula: C12H15NO2S

Molecular Weight: 237.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccccc1CC(=S)N1CCOCC1

Standard InChI:  InChI=1S/C12H15NO2S/c14-11-4-2-1-3-10(11)9-12(16)13-5-7-15-8-6-13/h1-4,14H,5-9H2

Standard InChI Key:  IFGSHULSKVFYLE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -4.1802   -7.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -8.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -9.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531   -7.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684   -7.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402   -7.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3243   -7.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114   -7.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -7.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -7.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -6.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054   -6.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115   -6.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212   -8.6859    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709   -6.6323    0.0000 O   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:

   

   ALA1097742

   2-(2-Hydroxyphenyl)-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: 237.32

Molecular Weight (Monoisotopic): 237.0823

AlogP: 1.59

#Rotatable Bonds: 2

Polar Surface Area: 32.70

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.31

CX Basic pKa: ┄

CX LogP: 1.62

CX LogD: 1.61

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.79

Np Likeness Score: -0.73

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