SID26728850

ID: ALA1408579

Chembl Id: CHEMBL1408579

PubChem CID: 2826665

Max Phase: Preclinical

Molecular Formula: C15H14Cl2N2S

Molecular Weight: 325.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C(NCCc1ccccc1)Nc1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C15H14Cl2N2S/c16-12-7-4-8-13(17)14(12)19-15(20)18-10-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,18,19,20)

Standard InChI Key:  GGZKBXVGDIISFQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1408579

   N-(2,6-dichlorophenyl)-N'-phenethylthiourea

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: 325.26

Molecular Weight (Monoisotopic): 324.0255

AlogP: 4.52

#Rotatable Bonds: 4

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: 13.30

CX Basic pKa: ┄

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.81

Np Likeness Score: -1.53

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays