SID22403308

ID: ALA1370117

Cas Number: 6517-68-6

PubChem CID: 882058

Max Phase: Preclinical

Molecular Formula: C14H18F3N3OS

Molecular Weight: 333.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cccc(NC(S)=NCCN2CCOCC2)c1

Standard InChI:  InChI=1S/C14H18F3N3OS/c15-14(16,17)11-2-1-3-12(10-11)19-13(22)18-4-5-20-6-8-21-9-7-20/h1-3,10H,4-9H2,(H2,18,19,22)

Standard InChI Key:  YWYNEUZNFDDEAW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.6987   -2.0727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   -1.2477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -0.1207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -1.5497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -5.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -0.8352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -4.1352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276   -2.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303   -0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447   -0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987   -0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -3.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276   -2.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -4.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276   -4.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -5.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276   -5.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0
  2 10  1  0
  3 10  1  0
  4 10  1  0
  5 21  1  0
  5 22  1  0
  6 11  1  0
  6 16  1  0
  7 17  1  0
  7 19  1  0
  7 20  1  0
  8 16  2  3
  8 18  1  0
  9 10  1  0
  9 12  1  0
  9 13  2  0
 11 12  2  0
 11 14  1  0
 13 15  1  0
 14 15  2  0
 17 18  1  0
 19 21  1  0
 20 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1370117

   1-(2-Morpholin-4-ylethyl)-3-[3-(trifluoromethyl)phenyl]thiourea

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: 333.38

Molecular Weight (Monoisotopic): 333.1123

AlogP: 2.74

#Rotatable Bonds: 4

Polar Surface Area: 36.86

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.94

CX Basic pKa: 6.14

CX LogP: 3.02

CX LogD: 2.81

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: -1.96

References

1. PubChem BioAssay data set, 

2. Bielenica A, Stefańska J, Stępień K, Napiórkowska A, Augustynowicz-Kopeć E, Sanna G, Madeddu S, Boi S, Giliberti G, Wrzosek M, Struga M..  (2015)  Synthesis, cytotoxicity and antimicrobial activity of thiourea derivatives incorporating 3-(trifluoromethyl)phenyl moiety.,  101  [PMID:26119992] [10.1016/j.ejmech.2015.06.027]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays