SID24817800

ID: ALA1990716

Chembl Id: CHEMBL1990716

Cas Number: 338412-88-7

PubChem CID: 9655043

Max Phase: Preclinical

Molecular Formula: C9H9Cl2N3OS

Molecular Weight: 278.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(O)/C=N/C(=S)Nc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C9H9Cl2N3OS/c1-14(15)5-12-9(16)13-8-3-2-6(10)4-7(8)11/h2-5,15H,1H3,(H,13,16)/b12-5+

Standard InChI Key:  ZJEXCBOQBXDYQW-LFYBBSHMSA-N

Alternative Forms

1. Parent:

   

   ALA1990716

   N-(2,4-dichlorophenyl)-N'-{(E)-[hydroxy(methyl)amino]methylidene}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: 278.16

Molecular Weight (Monoisotopic): 276.9843

AlogP: 3.04

#Rotatable Bonds: 2

Polar Surface Area: 47.86

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.34

CX Basic pKa: 0.73

CX LogP: 2.70

CX LogD: 2.70

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.38

Np Likeness Score: -1.54

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays