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

ID: ALA2287114

PubChem CID: 76320136

Max Phase: Preclinical

Molecular Formula: C10H10BrN3OS

Molecular Weight: 300.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)n(-c2ccc(Br)cc2)c(=S)n1C

Standard InChI:  InChI=1S/C10H10BrN3OS/c1-12-9(15)14(10(16)13(12)2)8-5-3-7(11)4-6-8/h3-6H,1-2H3

Standard InChI Key:  KMXVVYBZPIHOLM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   16.6203   -2.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4357   -2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8426   -1.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4352   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6167   -1.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2135   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6598   -1.8984    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.3950   -1.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9126   -1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1362   -1.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1386   -2.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9166   -2.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1715   -3.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1628   -0.4626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4790   -2.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4736   -1.0170    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
M  END

Alternative Forms

1. Parent:

   

   ALA2287114

   4-(4-Bromophenyl)-1,2-dimethyl-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: 300.18

Molecular Weight (Monoisotopic): 298.9728

AlogP: 2.01

#Rotatable Bonds: 1

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: 2.72

CX LogD: 2.72

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.75

Np Likeness Score: -1.20

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