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

ID: ALA2268928

PubChem CID: 76319581

Max Phase: Preclinical

Molecular Formula: C13H14ClN3S2

Molecular Weight: 311.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)ccc1/N=c1\sc(=S)n2n1CCCC2

Standard InChI:  InChI=1S/C13H14ClN3S2/c1-9-8-10(14)4-5-11(9)15-12-16-6-2-3-7-17(16)13(18)19-12/h4-5,8H,2-3,6-7H2,1H3/b15-12-

Standard InChI Key:  MNGWMNYHZWVRJJ-QINSGFPZSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.9150  -10.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150  -11.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203  -11.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203   -9.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256  -10.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256  -11.0166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037  -11.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847  -10.6075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038   -9.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563   -9.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562  -12.0467    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557   -8.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -9.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012   -9.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544   -8.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028   -8.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4062   -8.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5535   -8.4930    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4481  -10.3878    0.0000 C   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:

   

   ALA2268928

   1-(4-Chloro-2-methylphenyl)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: 311.86

Molecular Weight (Monoisotopic): 311.0318

AlogP: 4.07

#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: 5.56

CX LogP: 4.83

CX LogD: 4.82

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -1.62

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