5-(4-bromophenylimino)-3,4-diethyl-1,3,4-thiadiazolidine-2-thione

ID: ALA2287123

PubChem CID: 76327361

Max Phase: Preclinical

Molecular Formula: C12H14BrN3S2

Molecular Weight: 344.30

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H14BrN3S2/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:  NJRBUPKWLQUDOC-KAMYIIQDSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1289  -11.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537  -11.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653  -10.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -9.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253   -9.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174  -10.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920  -10.6250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8894  -10.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763  -11.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553  -11.4242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832  -12.2336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009  -12.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140  -12.0903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894  -13.4681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039  -10.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284  -12.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616  -10.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427  -13.3928    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:

   

   ALA2287123

   5-(4-Bromophenyl)imino-3,4-diethyl-1,3,4-thiadiazolidine-2-thione

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: 4.12

#Rotatable Bonds: 3

Polar Surface Area: 22.22

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.53

CX LogP: 4.79

CX LogD: 4.78

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -1.27

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