1-[3-(Methylsulfanyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea

ID: ALA3617210

PubChem CID: 122190096

Max Phase: Preclinical

Molecular Formula: C12H15F3N2S2

Molecular Weight: 308.39

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H15F3N2S2/c1-19-7-3-6-16-11(18)17-10-5-2-4-9(8-10)12(13,14)15/h2,4-5,8H,3,6-7H2,1H3,(H2,16,17,18)

Standard InChI Key:  CJJHWISXPNAGDA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  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
   -9.0990    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4003    1.4841    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4386    0.8826    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  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3617210

   ---

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: 308.39

Molecular Weight (Monoisotopic): 308.0629

AlogP: 3.74

#Rotatable Bonds: 5

Polar Surface Area: 24.06

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.48

CX Basic pKa: ┄

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.64

Np Likeness Score: -2.30

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