1-[Methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda6-sulfanylidene]urea

ID: ALA2288410

Cas Number: 1186104-89-1

PubChem CID: 57853481

Max Phase: Preclinical

Molecular Formula: C10H12F3N3O2S

Molecular Weight: 295.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC(N)=O

Standard InChI:  InChI=1S/C10H12F3N3O2S/c1-6(19(2,18)16-9(14)17)7-3-4-8(15-5-7)10(11,12)13/h3-6H,1-2H3,(H2,14,17)

Standard InChI Key:  YLQFVPNHUKREEW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   13.0421  -26.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0477  -25.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7525  -26.6240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466  -27.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1638  -27.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9234  -26.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9222  -27.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6303  -27.8615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3399  -27.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3371  -26.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6285  -26.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2142  -27.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5068  -27.4514    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2135  -28.6777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5009  -28.2633    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4587  -26.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7578  -28.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9406  -28.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1691  -28.7456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  4  3  2  0
  3  5  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  7 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 10  1  1  0
  1  3  1  0
  3 16  1  0
  5 17  1  0
 17 18  2  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288410

   [Methyl-oxo-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfanylidene]urea

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: 295.29

Molecular Weight (Monoisotopic): 295.0602

AlogP: 2.34

#Rotatable Bonds: 2

Polar Surface Area: 85.41

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.46

CX Basic pKa: 0.11

CX LogP: 0.41

CX LogD: 0.41

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.91

Np Likeness Score: -1.10

References

1. Cutler P, Slater R, Edmunds AJ, Maienfisch P, Hall RG, Earley FG, Pitterna T, Pal S, Paul VL, Goodchild J, Blacker M, Hagmann L, Crossthwaite AJ..  (2013)  Investigating the mode of action of sulfoxaflor: a fourth-generation neonicotinoid.,  69  (5): [PMID:23112103] [10.1002/ps.3413]

Source

Source(1):

• Scientific Literature