(Z)-3-(4-bromophenylimino)hexahydro-1H-[1,3,4]thiadiazolo[3,4-a][1,2]diazepine-1-thione

ID: ALA2289025

PubChem CID: 76309331

Max Phase: Preclinical

Molecular Formula: C13H14BrN3S2

Molecular Weight: 356.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=c1s/c(=N\c2ccc(Br)cc2)n2n1CCCCC2

Standard InChI:  InChI=1S/C13H14BrN3S2/c14-10-4-6-11(7-5-10)15-12-16-8-2-1-3-9-17(16)13(18)19-12/h4-7H,1-3,8-9H2/b15-12-

Standard InChI Key:  MIWGCRVVVKQAHI-QINSGFPZSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   35.3290  -13.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8041  -13.3380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   35.3274  -12.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5797  -14.7733    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   35.5769  -11.8935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3755  -11.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9249  -12.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7186  -12.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9730  -11.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4234  -10.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6274  -10.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7796  -11.1979    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   34.5550  -12.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5526  -13.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9149  -14.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9173  -12.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1218  -14.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1224  -12.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7712  -13.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  0
  1  2  1  0
  2  3  1  0
  3 13  1  0
  1  4  2  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289025

   1-(4-bromophenyl)imino-6,7,8,9-tetrahydro-5H-[1,3,4]thiadiazolo[3,4-a]diazepine-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: 356.31

Molecular Weight (Monoisotopic): 354.9813

AlogP: 4.26

#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: 5.26

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: -1.27

References

1. 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