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

ID: ALA2017157

Cas Number: 85112-36-3

PubChem CID: 70685366

Max Phase: Preclinical

Molecular Formula: C11H13N3S2

Molecular Weight: 251.38

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H13N3S2/c1-14(2)11(15)16-7-10-12-8-5-3-4-6-9(8)13-10/h3-6H,7H2,1-2H3,(H,12,13)

Standard InChI Key:  KVTJBOXJJUZSPZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   15.5311    1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5300    0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2444   -0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2426    1.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9575    1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9623    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7494    0.0222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2310    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7416    1.3586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0555    0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4636    1.4147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2881    1.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6961    2.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7045    0.7079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.5212    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2783    2.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  2  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
M  END

Alternative Forms

1. Parent:

   

   ALA2017157

   1H-benzimidazol-2-ylmethyl N,N-dimethylcarbamodithioate

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: 251.38

Molecular Weight (Monoisotopic): 251.0551

AlogP: 2.64

#Rotatable Bonds: 2

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: 2.45

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.83

Np Likeness Score: -1.85

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