5-(4-Bromophenylimino)-3,4-trimethylene-1,3,4-thiadiazolidine-2-thione

ID: ALA2288783

PubChem CID: 76320260

Max Phase: Preclinical

Molecular Formula: C11H10BrN3S2

Molecular Weight: 328.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=c1s/c(=N\c2ccc(Br)cc2)n2n1CCC2

Standard InChI:  InChI=1S/C11H10BrN3S2/c12-8-2-4-9(5-3-8)13-10-14-6-1-7-15(14)11(16)17-10/h2-5H,1,6-7H2/b13-10-

Standard InChI Key:  BRMWWXUYPZIDKH-RAXLEYEMSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   29.6563   -3.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1351   -4.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1366   -3.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9117   -3.3374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9089   -4.1523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6887   -4.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1639   -3.7505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.6872   -3.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9395   -5.1857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.9367   -2.3059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7352   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2847   -2.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0784   -2.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3328   -1.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7832   -1.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9872   -1.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1394   -1.6103    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  1  0
  4  3  1  0
  3  1  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  6  9  2  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288783

   1-(4-bromophenyl)imino-6,7-dihydro-5H-pyrazolo[1,2-c][1,3,4]thiadiazole-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: 328.26

Molecular Weight (Monoisotopic): 326.9500

AlogP: 3.48

#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: 5.78

CX LogP: 3.96

CX LogD: 3.95

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.73

Np Likeness Score: -1.42

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