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

ID: ALA1094105

Cas Number: 42945-78-8

PubChem CID: 308043

Max Phase: Preclinical

Molecular Formula: C13H17NO2S

Molecular Weight: 251.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CC(=S)N2CCOCC2)cc1

Standard InChI:  InChI=1S/C13H17NO2S/c1-15-12-4-2-11(3-5-12)10-13(17)14-6-8-16-9-7-14/h2-5H,6-10H2,1H3

Standard InChI Key:  XYZSOKXVIIHPFL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   10.5152    1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5141    0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2289   -0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9453    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9425    1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2271    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6554    1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3714    1.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0843    1.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8052    1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5160    1.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5171    2.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8012    2.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0842    2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3745    0.2299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7993   -0.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0851    0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  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
  2 16  1  0
  7  8  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1094105

   4-[2-(4-Methoxyphenyl)ethanethioyl]morpholine

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: 251.35

Molecular Weight (Monoisotopic): 251.0980

AlogP: 1.90

#Rotatable Bonds: 3

Polar Surface Area: 21.70

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.77

CX LogD: 1.77

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.76

Np Likeness Score: -1.07

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]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays