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

ID: ALA2268926

PubChem CID: 443045

Max Phase: Preclinical

Molecular Formula: C12H12BrN3S2

Molecular Weight: 342.29

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H12BrN3S2/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:  ICRCGJXKHDVZBV-KAMYIIQDSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   19.3980   -4.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3980   -4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1033   -5.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1033   -3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   -4.1148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   -4.9331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5867   -5.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0677   -4.5240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.5867   -3.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8393   -3.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8391   -5.9632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.6386   -2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1854   -3.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9841   -3.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2373   -2.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6858   -1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8892   -2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0365   -2.4094    0.0000 Br  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:

   

   ALA2268926

   Thiadiazolidinethione

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: 342.29

Molecular Weight (Monoisotopic): 340.9656

AlogP: 3.87

#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: 5.50

CX LogP: 4.48

CX LogD: 4.47

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.72

Np Likeness Score: -1.32

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]

2. SHOUDA K, IIDA T, UCHIDA A, KOHNO H, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K.  (1996)  Peroxidizing Phytotoxicities of 1, 2-Alkylene-1, 2, 4-triazolidines and 3, 4-Alkylene-1, 3, 4-thiadiazolidines,  21  (2): [10.1584/jpestics.21.187]

Source

Source(1):

• Scientific Literature