4-(4-bromophenyl)-1,2-diethyl-1,2,4-triazolidine-3,5-dithione

ID: ALA2287118

PubChem CID: 76334613

Max Phase: Preclinical

Molecular Formula: C12H14BrN3S2

Molecular Weight: 344.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1c(=S)n(-c2ccc(Br)cc2)c(=S)n1CC

Standard InChI:  InChI=1S/C12H14BrN3S2/c1-3-14-11(17)16(12(18)15(14)4-2)10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3

Standard InChI Key:  XPBKCPHVZPXRJU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.5328   -7.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -7.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552   -6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -5.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293   -5.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -6.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -6.3517    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -6.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -5.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -5.9487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512   -6.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -7.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -7.7924    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -4.9159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -5.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -7.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692   -4.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -8.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  6  8  1  0
 12 13  2  0
  9 14  2  0
 10 15  1  0
 11 16  1  0
 15 17  1  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287118

   4-(4-Bromophenyl)-1,2-diethyl-1,2,4-triazolidine-3,5-dithione

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: 344.30

Molecular Weight (Monoisotopic): 342.9813

AlogP: 4.34

#Rotatable Bonds: 3

Polar Surface Area: 14.79

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -1.05

References

1. IIDA T, UCHIDA A, URAGUCHI R, SATO Y, BoGER P, WAKABAYASHI K.  (1997)  Peroxidizing Phytotoxicities of 1, 2-Dialkyl-1, 2, 4-triazolidines and 3, 4-Dialkyl-1, 3, 4-thiadiazolidines,  22  (4): [10.1584/jpestics.22.303]

Source

Source(1):

• Scientific Literature