1-Morpholin-4-yl-2-naphthalen-2-yl-ethanethione

ID: ALA1096412

Cas Number: 5399-06-4

PubChem CID: 220690

Max Phase: Preclinical

Molecular Formula: C16H17NOS

Molecular Weight: 271.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C(Cc1ccc2ccccc2c1)N1CCOCC1

Standard InChI:  InChI=1S/C16H17NOS/c19-16(17-7-9-18-10-8-17)12-13-5-6-14-3-1-2-4-15(14)11-13/h1-6,11H,7-10,12H2

Standard InChI Key:  WZNVFYJKLFXPFP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   12.2414   -9.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9578   -8.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9550   -7.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2396   -7.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6679   -7.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3839   -7.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0968   -7.4758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8177   -7.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5285   -7.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5296   -6.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8137   -6.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967   -6.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3870   -8.7159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5266   -8.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5289   -7.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8162   -7.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1007   -7.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1024   -8.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8157   -9.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 15  1  0
  1  2  2  0
  3  5  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 14  1  1  0
  6 13  2  0
  5  6  1  0
  2  3  1  0
 14 15  1  0
  6  7  1  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  3  4  2  0
 18 19  1  0
 19 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1096412

   4-(2-Naphthylthioacetyl)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: 271.38

Molecular Weight (Monoisotopic): 271.1031

AlogP: 3.04

#Rotatable Bonds: 2

Polar Surface Area: 12.47

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -0.98

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