(1H-benzo[d]imidazol-2-yl)methyl morpholine-4-carbodithioate

ID: ALA2017155

PubChem CID: 13665648

Max Phase: Preclinical

Molecular Formula: C13H15N3OS2

Molecular Weight: 293.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C(SCc1nc2ccccc2[nH]1)N1CCOCC1

Standard InChI:  InChI=1S/C13H15N3OS2/c18-13(16-5-7-17-8-6-16)19-9-12-14-10-3-1-2-4-11(10)15-12/h1-4H,5-9H2,(H,14,15)

Standard InChI Key:  DRBHXGQHCFXNDD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.7727    1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859   -0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    0.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910    0.0431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    1.3796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053    1.4355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379    2.1570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9463    0.7287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632    2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1712    2.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7582    3.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326    3.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  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
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2017155

   1H-benzimidazol-2-ylmethyl morpholine-4-carbodithioate

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: 293.42

Molecular Weight (Monoisotopic): 293.0657

AlogP: 2.41

#Rotatable Bonds: 2

Polar Surface Area: 41.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.58

CX Basic pKa: 5.15

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: -2.11

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