4-(4-bromophenyl)-1,2-dipropyl-5-thioxo-1,2,4-triazolidin-3-one

ID: ALA2287119

PubChem CID: 76334614

Max Phase: Preclinical

Molecular Formula: C14H18BrN3OS

Molecular Weight: 356.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCn1c(=O)n(-c2ccc(Br)cc2)c(=S)n1CCC

Standard InChI:  InChI=1S/C14H18BrN3OS/c1-3-9-16-13(19)18(14(20)17(16)10-4-2)12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3

Standard InChI Key:  VVHYJOBKXROBRX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   11.2343   -8.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0497   -8.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4566   -7.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0492   -6.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307   -6.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8275   -7.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2738   -7.3134    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.0089   -7.3151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5266   -6.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7502   -6.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7526   -7.7276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5306   -7.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7855   -8.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7768   -5.8775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930   -8.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876   -6.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5081   -5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454   -7.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6858   -8.3622    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
 11 15  1  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287119

   4-(4-Bromophenyl)-1,2-dipropyl-5-sulfanylidene-1,2,4-triazolidin-3-one

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: 356.29

Molecular Weight (Monoisotopic): 355.0354

AlogP: 3.75

#Rotatable Bonds: 5

Polar Surface Area: 31.86

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -1.08

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