(1H-benzo[d]imidazol-2-yl)methyl diethylcarbamodithioate

ID: ALA2017158

Cas Number: 6017-15-8

PubChem CID: 11652044

Max Phase: Preclinical

Molecular Formula: C13H17N3S2

Molecular Weight: 279.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=S)SCc1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C13H17N3S2/c1-3-16(4-2)13(17)18-9-12-14-10-7-5-6-8-11(10)15-12/h5-8H,3-4,9H2,1-2H3,(H,14,15)

Standard InChI Key:  IGYJFMGTIQDXMS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -5.1181   -4.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193   -5.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044   -5.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062   -4.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909   -4.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860   -5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985   -5.6194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166   -4.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -4.2822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -4.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833   -4.2262    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -4.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -3.5044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -4.9334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -2.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
  8 10  1  0
  5  6  1  0
 10 11  1  0
 11 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 12 14  2  0
 13 15  1  0
  1  2  2  0
  5  4  2  0
 13 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2017158

   2-Benzimidazolylmethyl diethyldithiocarbamate

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: 279.43

Molecular Weight (Monoisotopic): 279.0864

AlogP: 3.42

#Rotatable Bonds: 4

Polar Surface Area: 31.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.58

CX Basic pKa: 5.15

CX LogP: 3.17

CX LogD: 3.16

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.87

Np Likeness Score: -1.90

References

1. Bacharaju K, Jambula SR, Sivan S, Jyostnatangeda S, Manga V..  (2012)  Design, synthesis, molecular docking and biological evaluation of new dithiocarbamates substituted benzimidazole and chalcones as possible chemotherapeutic agents.,  22  (9): [PMID:22460028] [10.1016/j.bmcl.2012.03.018]

Source

Source(1):

• Scientific Literature