5-(4-bromophenylimino)-3,4-dimethyl-1,3,4-thiadiazolidin-2-one

ID: ALA2287120

PubChem CID: 76312916

Max Phase: Preclinical

Molecular Formula: C10H10BrN3OS

Molecular Weight: 300.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)s/c(=N\c2ccc(Br)cc2)n1C

Standard InChI:  InChI=1S/C10H10BrN3OS/c1-13-9(16-10(15)14(13)2)12-8-5-3-7(11)4-6-8/h3-6H,1-2H3/b12-9-

Standard InChI Key:  OCOQQWUDKHLFIE-XFXZXTDPSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   18.3443   -6.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1693   -6.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5810   -5.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1688   -5.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3407   -5.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9328   -5.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4079   -5.8043    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   17.1045   -5.8061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6913   -6.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8702   -6.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6981   -7.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4159   -7.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0290   -7.2700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.5044   -8.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3186   -5.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9431   -7.7504    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
  6  8  1  0
  8  9  2  0
 10 11  1  0
  9 10  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 12 14  2  0
 10 15  1  0
 11 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287120

   5-(4-Bromophenyl)imino-3,4-dimethyl-1,3,4-thiadiazolidin-2-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: 1.78

#Rotatable Bonds: 1

Polar Surface Area: 39.29

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.87

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.79

Np Likeness Score: -1.31

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