SID24791609

ID: ALA1489399

PubChem CID: 947438

Max Phase: Preclinical

Molecular Formula: C13H18N2OS

Molecular Weight: 250.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(C(=S)c2ccc(O)cc2)CC1

Standard InChI:  InChI=1S/C13H18N2OS/c1-2-14-7-9-15(10-8-14)13(17)11-3-5-12(16)6-4-11/h3-6,16H,2,7-10H2,1H3

Standard InChI Key:  CCGJOMGWGAAKFE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0504    0.9485    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219    2.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -0.2890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -1.9390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785    0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785    1.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785   -1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    1.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075    0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930    2.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -3.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
  2 13  1  0
  3  5  1  0
  3  7  1  0
  3  8  1  0
  4 11  1  0
  4 12  1  0
  4 16  1  0
  5  6  1  0
  6  9  2  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 14  1  0
 10 15  2  0
 13 14  2  0
 13 15  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1489399

   4-[(4-Ethyl-1-piperazinyl)carbonothioyl]phenol

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: 250.37

Molecular Weight (Monoisotopic): 250.1140

AlogP: 1.71

#Rotatable Bonds: 2

Polar Surface Area: 26.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.81

CX Basic pKa: 7.20

CX LogP: 1.93

CX LogD: 1.83

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.81

Np Likeness Score: -1.15

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays