3-(4-chloro-2-fluorophenylimino)tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazine-1(3H)-thione

ID: ALA2268929

PubChem CID: 76319582

Max Phase: Preclinical

Molecular Formula: C12H11ClFN3S2

Molecular Weight: 315.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cc(Cl)ccc1/N=c1\sc(=S)n2n1CCCC2

Standard InChI:  InChI=1S/C12H11ClFN3S2/c13-8-3-4-10(9(14)7-8)15-11-16-5-1-2-6-17(16)12(18)19-11/h3-4,7H,1-2,5-6H2/b15-11-

Standard InChI Key:  PTRBARPXPPXLQC-PTNGSMBKSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    8.0935  -10.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935  -11.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988  -11.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988  -10.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5041  -10.4460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5040  -11.2642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2822  -11.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7632  -10.8552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2822  -10.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5348   -9.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5346  -12.2944    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3341   -9.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8810   -9.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6796   -9.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9329   -8.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3813   -8.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5847   -8.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7320   -8.7406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6266  -10.6354    0.0000 F   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
 13 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2268929

   1-(4-Chloro-2-fluorophenyl)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: 315.83

Molecular Weight (Monoisotopic): 315.0067

AlogP: 3.90

#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: 2.06

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -1.79

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