3-(4-chlorophenylimino)tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazine-1(3H)-thione

ID: ALA2268938

PubChem CID: 13909967

Max Phase: Preclinical

Molecular Formula: C12H12ClN3S2

Molecular Weight: 297.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=c1s/c(=N\c2ccc(Cl)cc2)n2n1CCCC2

Standard InChI:  InChI=1S/C12H12ClN3S2/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2/b14-11-

Standard InChI Key:  LKSWAHGLRILKKS-KAMYIIQDSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   10.3882   -3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3882   -4.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0935   -5.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0935   -3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -3.7971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -4.6153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5769   -4.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579   -4.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5770   -3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8295   -2.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8294   -5.6454    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6289   -2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1757   -3.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744   -3.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276   -2.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6760   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8794   -1.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0267   -2.0916    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  7 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2268938

   1-(4-Chlorophenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazine-3-thione

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: 297.84

Molecular Weight (Monoisotopic): 297.0161

AlogP: 3.76

#Rotatable Bonds: 1

Polar Surface Area: 22.22

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.43

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: -1.47

References

1. IHARA T, IIDA T, TAKASUKA S, KOHNO H, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K.  (1995)  Peroxidizing Phytotoxic Activity of 1, 3, 4-Thiadiazolidine-2-thiones and 1, 2, 4-Triazolidine-3, 5-dithiones,  20  (1): [10.1584/jpestics.20.41]

Source

Source(1):

• Scientific Literature