1H-Indol-1-yl thiomorpholine-4-carbodithioate

ID: ALA4537850

PubChem CID: 155548624

Max Phase: Preclinical

Molecular Formula: C13H14N2S3

Molecular Weight: 294.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  S=C(Sn1ccc2ccccc21)N1CCSCC1

Standard InChI:  InChI=1S/C13H14N2S3/c16-13(14-7-9-17-10-8-14)18-15-6-5-11-3-1-2-4-12(11)15/h1-6H,7-10H2

Standard InChI Key:  AHGHXDGWPNMNBM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   33.6107   -1.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6096   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3176   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3158   -1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0245   -1.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0293   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8137   -2.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.2937   -2.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8059   -1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0707   -3.7683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.8710   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1281   -4.7093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.4143   -3.3231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.5798   -5.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8339   -6.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6337   -6.2588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   38.1791   -5.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9246   -4.8696    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 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537850

   ---

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: 294.47

Molecular Weight (Monoisotopic): 294.0319

AlogP: 3.47

#Rotatable Bonds: 1

Polar Surface Area: 8.17

Molecular Species: ┄

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: -1.46

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