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

ID: ALA2287122

PubChem CID: 76327360

Max Phase: Preclinical

Molecular Formula: C12H14BrN3OS

Molecular Weight: 328.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1c(=O)s/c(=N\c2ccc(Br)cc2)n1CC

Standard InChI:  InChI=1S/C12H14BrN3OS/c1-3-15-11(18-12(17)16(15)4-2)14-10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3/b14-11-

Standard InChI Key:  NRKMBTVXUXCNAA-KAMYIIQDSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   31.4869   -6.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3117   -6.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7233   -6.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3112   -5.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4833   -5.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0754   -6.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5500   -6.0243    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   30.2475   -6.0261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8343   -6.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0133   -6.8235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8412   -7.6329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5589   -8.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1720   -7.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.6475   -8.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4620   -6.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0864   -7.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7197   -5.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0007   -8.7921    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
 15 17  1  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287122

   5-(4-Bromophenyl)imino-3,4-diethyl-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: 328.24

Molecular Weight (Monoisotopic): 327.0041

AlogP: 2.75

#Rotatable Bonds: 3

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: 4.48

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.85

Np Likeness Score: -1.14

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