SID24829549

ID: ALA1424945

Chembl Id: CHEMBL1424945

PubChem CID: 2349968

Max Phase: Preclinical

Molecular Formula: C12H15F3N2S

Molecular Weight: 276.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCN=C(S)Nc1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C12H15F3N2S/c1-2-3-8-16-11(18)17-10-6-4-9(5-7-10)12(13,14)15/h4-7H,2-3,8H2,1H3,(H2,16,17,18)

Standard InChI Key:  FBPBNQZAYPVJBT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1424945

   1-Butyl-3-[4-(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: 276.33

Molecular Weight (Monoisotopic): 276.0908

AlogP: 4.20

#Rotatable Bonds: 4

Polar Surface Area: 24.39

Molecular Species: ACID

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.07

CX Basic pKa: 7.05

CX LogP: 4.84

CX LogD: 4.64

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.37

Np Likeness Score: -1.25

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays