1-Morpholin-4-yl-4-phenyl-butane-1-thione

ID: ALA1096973

PubChem CID: 46887304

Max Phase: Preclinical

Molecular Formula: C14H19NOS

Molecular Weight: 249.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C(CCCc1ccccc1)N1CCOCC1

Standard InChI:  InChI=1S/C14H19NOS/c17-14(15-9-11-16-12-10-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2

Standard InChI Key:  PMANHGDZUFASIS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   13.0675  -12.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3521  -11.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7804  -11.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4964  -12.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2093  -11.7716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9302  -12.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6410  -11.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6421  -10.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9262  -10.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2092  -10.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4995  -13.0118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6393  -12.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9268  -11.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2145  -12.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2174  -13.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386  -13.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6479  -13.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5  6  1  0
  4 11  2  0
  1  3  1  0
  2 12  1  0
  1  2  1  0
 12 13  2  0
  3  4  1  0
 13 14  1  0
 14 15  2  0
  4  5  1  0
 15 16  1  0
  5 10  1  0
 16 17  2  0
 17 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1096973

   1-Morpholin-4-yl-4-phenylbutane-1-thione

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: 249.38

Molecular Weight (Monoisotopic): 249.1187

AlogP: 2.67

#Rotatable Bonds: 4

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: 2.81

CX LogD: 2.81

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.76

Np Likeness Score: -0.95

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