4-pyridazin-3-yl methylene N'-methyl thiosemicarbazone hydrate

ID: ALA113024

PubChem CID: 9579507

Max Phase: Preclinical

Molecular Formula: C7H9N5S

Molecular Weight: 195.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/N=C(\S)N/N=C/c1cccnn1

Standard InChI:  InChI=1S/C7H9N5S/c1-8-7(13)12-10-5-6-3-2-4-9-11-6/h2-5H,1H3,(H2,8,12,13)/b10-5+

Standard InChI Key:  LYJXKNMSXSAIPB-BJMVGYQFSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.9500   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -1.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333   -0.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -0.8792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -0.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -1.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0
  3  8  2  0
  4  1  1  0
  5  3  1  0
  6  2  2  0
  7  1  1  0
  8  6  1  0
  9  1  2  0
 10 13  1  0
 11  8  1  0
 12  9  1  0
 13 11  2  0
  5 10  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA113024

   1-methyl-3-[(E)-pyridazin-3-ylmethyleneamino]thiourea

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: 195.25

Molecular Weight (Monoisotopic): 195.0579

AlogP: 0.32

#Rotatable Bonds: 2

Polar Surface Area: 62.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.51

CX Basic pKa: 4.58

CX LogP: 0.85

CX LogD: 0.21

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.31

Np Likeness Score: -1.91

References

1. Easmon J, Heinisch G, Holzer W, Rosenwirth B..  (1992)  Novel thiosemicarbazones derived from formyl- and acyldiazines: synthesis, effects on cell proliferation, and synergism with antiviral agents.,  35  (17): [PMID:1354751] [10.1021/jm00095a027]

Source

Source(1):

• Scientific Literature