4-(1-pyrazin-2-yl ethylene)N'-allyl thiosemicarbazone

ID: ALA333142

PubChem CID: 9579516

Max Phase: Preclinical

Molecular Formula: C10H13N5S

Molecular Weight: 235.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCN/C(S)=N/N=C(\C)c1cnccn1

Standard InChI:  InChI=1S/C10H13N5S/c1-3-4-13-10(16)15-14-8(2)9-7-11-5-6-12-9/h3,5-7H,1,4H2,2H3,(H2,13,15,16)/b14-8+

Standard InChI Key:  VUZFTZDWWYQJOE-RIYZIHGNSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.9125   -1.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -1.4792    0.0000 C   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
    1.4292   -1.7792    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
   -0.1333   -0.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    0.3208    0.0000 N   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
    3.5042   -1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292   -1.4750    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
    1.4292   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -0.5792    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  5  2  0
  3  1  2  0
  4  3  1  0
  5  1  1  0
  6  2  1  0
  7  4  2  0
  8 12  2  0
  9  2  1  0
 10 13  1  0
 11 10  2  0
 12  4  1  0
 13  9  1  0
 14  3  1  0
 15  7  1  0
 16  8  1  0
 16 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA333142

   1-allyl-3-[(E)-1-pyrazin-2-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: 235.32

Molecular Weight (Monoisotopic): 235.0892

AlogP: 1.26

#Rotatable Bonds: 4

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: 6.63

CX Basic pKa: 2.99

CX LogP: 0.57

CX LogD: -0.11

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.27

Np Likeness Score: -1.40

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