1-(Furan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea

ID: ALA3617127

PubChem CID: 2796409

Max Phase: Preclinical

Molecular Formula: C13H11F3N2OS

Molecular Weight: 300.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cccc(NC(=S)NCc2ccco2)c1

Standard InChI:  InChI=1S/C13H11F3N2OS/c14-13(15,16)9-3-1-4-10(7-9)18-12(20)17-8-11-5-2-6-19-11/h1-7H,8H2,(H2,17,18,20)

Standard InChI Key:  QZRJSRJXPLWMQL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  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
   -7.8003    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1517    0.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1554    1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4054    3.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9382    2.9695    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  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3617127

   1-(2-Furylmethyl)-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: 300.31

Molecular Weight (Monoisotopic): 300.0544

AlogP: 3.79

#Rotatable Bonds: 3

Polar Surface Area: 37.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.38

CX Basic pKa: ┄

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.85

Np Likeness Score: -2.41

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