4-(1-pyridazin-3-yl ethylene) N',N''-dimethyl thiosemicarbazone; Ethyl alcohol

ID: ALA326028

PubChem CID: 5465856

Max Phase: Preclinical

Molecular Formula: C9H13N5S

Molecular Weight: 223.31

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C9H13N5S/c1-7(8-5-4-6-10-12-8)11-13-9(15)14(2)3/h4-6H,1-3H3,(H,13,15)/b11-7+

Standard InChI Key:  KPEKCTFBTWLDON-YRNVUSSQSA-N

Molfile:  

     RDKit          2D

 15 15  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
    1.4292   -1.7792    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
    0.3875   -0.5792    0.0000 C   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
    2.4667   -1.7792    0.0000 N   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
    1.4292   -0.5792    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
   -0.6500    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
    2.4667   -2.3792    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  3  1  0
  3  1  2  0
  4  2  2  0
  5  4  1  0
  6  5  2  0
  7  1  1  0
  8  1  1  0
  9  6  1  0
 10  4  1  0
 11  5  1  0
 12 15  1  0
 13  8  1  0
 14  8  1  0
 15 11  2  0
 12  9  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA326028

   1,1-dimethyl-3-[(E)-1-pyridazin-3-ylethylideneamino]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: 223.31

Molecular Weight (Monoisotopic): 223.0892

AlogP: 1.05

#Rotatable Bonds: 2

Polar Surface Area: 53.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.64

CX Basic pKa: 3.88

CX LogP: 0.34

CX LogD: -0.33

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.35

Np Likeness Score: -1.25

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]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays