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

ID: ALA3617214

PubChem CID: 4693209

Max Phase: Preclinical

Molecular Formula: C10H11F3N2S

Molecular Weight: 248.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNC(=S)Nc1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C10H11F3N2S/c1-2-14-9(16)15-8-5-3-4-7(6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15,16)

Standard InChI Key:  IIZMQAYAMLBWKH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  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
   -7.5395    1.3388    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
M  END

Alternative Forms

1. Parent:

   

   ALA3617214

   1-Ethyl-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: 248.27

Molecular Weight (Monoisotopic): 248.0595

AlogP: 3.01

#Rotatable Bonds: 2

Polar Surface Area: 24.06

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.49

CX Basic pKa: ┄

CX LogP: 3.23

CX LogD: 3.23

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.79

Np Likeness Score: -2.39

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