1-(3-Methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

ID: ALA3617123

PubChem CID: 976911

Max Phase: Preclinical

Molecular Formula: C15H13F3N2OS

Molecular Weight: 326.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c1

Standard InChI:  InChI=1S/C15H13F3N2OS/c1-21-13-7-3-6-12(9-13)20-14(22)19-11-5-2-4-10(8-11)15(16,17)18/h2-9H,1H3,(H2,19,20,22)

Standard InChI Key:  MLZKPKJGEMQKSK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -3.6015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -3.6005    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -4.2008    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -0.4545    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7903   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4939   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7820   -3.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7399   -3.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6  7  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
 19 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3617123

   1-(3-Methoxyphenyl)-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: 326.34

Molecular Weight (Monoisotopic): 326.0701

AlogP: 4.52

#Rotatable Bonds: 3

Polar Surface Area: 33.29

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.64

CX Basic pKa: ┄

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -1.74

References

1. 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(1):

• Scientific Literature