Methyl(E)-2-(pyridin-4-ylmethylene)hydrazine-1-carbodithioate

ID: ALA4175580

Cas Number: 26152-32-9

PubChem CID: 9557956

Max Phase: Preclinical

Molecular Formula: C8H9N3S2

Molecular Weight: 211.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSC(=S)N/N=C/c1ccncc1

Standard InChI:  InChI=1S/C8H9N3S2/c1-13-8(12)11-10-6-7-2-4-9-5-3-7/h2-6H,1H3,(H,11,12)/b10-6+

Standard InChI Key:  IKXIXCRRDKIJLW-UXBLZVDNSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   15.0919  -20.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0907  -21.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7988  -21.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5084  -21.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5056  -20.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7970  -20.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2118  -20.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2087  -19.1853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9148  -18.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6241  -19.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3302  -18.7687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.6272  -19.9972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0395  -19.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4175580

   (E)-methyl 2-(pyridin-4-ylmethylene)hydrazinecarbodithioate

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: 211.31

Molecular Weight (Monoisotopic): 211.0238

AlogP: 1.65

#Rotatable Bonds: 2

Polar Surface Area: 37.28

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.05

CX Basic pKa: 4.27

CX LogP: 2.16

CX LogD: 2.15

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.46

Np Likeness Score: -2.05

References

1. Bhattacharjee A, Sinha A, Ratia K, Yin L, Delgado-Rivera L, Petukhov PA, Thatcher GRJ, Wardrop DJ..  (2017)  2-Arylidene Hydrazinecarbodithioates as Potent, Selective Inhibitors of Cystathionine γ-Lyase (CSE).,  8  (12): [PMID:29259741] [10.1021/acsmedchemlett.7b00313]

Source

Source(1):

• Scientific Literature