1H-Indol-1-yl dimethylcarbamodithioate

ID: ALA4560042

PubChem CID: 155510488

Max Phase: Preclinical

Molecular Formula: C11H12N2S2

Molecular Weight: 236.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C(=S)Sn1ccc2ccccc21

Standard InChI:  InChI=1S/C11H12N2S2/c1-12(2)11(14)15-13-8-7-9-5-3-4-6-10(9)13/h3-8H,1-2H3

Standard InChI Key:  DRSUQEQZROEYSI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.0845   -8.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834   -9.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914  -10.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896   -8.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -8.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031   -9.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875  -10.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7675   -9.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2797   -8.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5445  -10.8177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3448  -10.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6019  -11.7586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8881  -10.3724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0586  -12.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4022  -11.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 12 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4560042

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 236.37

Molecular Weight (Monoisotopic): 236.0442

AlogP: 2.98

#Rotatable Bonds: 1

Polar Surface Area: 8.17

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.70

Np Likeness Score: -1.04

References

1. Song Z, Zhou Y, Zhang W, Zhan L, Yu Y, Chen Y, Jia W, Liu Z, Qian J, Zhang Y, Li C, Liang G..  (2019)  Base promoted synthesis of novel indole-dithiocarbamate compounds as potential anti-inflammatory therapeutic agents for treatment of acute lung injury.,  171  [PMID:30909020] [10.1016/j.ejmech.2019.03.022]

Source

Source(1):

• Scientific Literature