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

ID: ALA2287121

PubChem CID: 76323795

Max Phase: Preclinical

Molecular Formula: C10H10BrN3S2

Molecular Weight: 316.25

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H10BrN3S2/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:  VWILMLOPRDSTLW-XFXZXTDPSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   25.1092   -6.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9342   -6.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3458   -5.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9337   -4.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1055   -5.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6976   -5.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1727   -5.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   23.8693   -5.7142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4561   -6.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6350   -6.5118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4629   -7.3215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1807   -7.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7939   -7.1781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.2692   -8.5562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.0835   -5.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7079   -7.6585    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:

   

   ALA2287121

   5-(4-Bromophenyl)imino-3,4-dimethyl-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: 316.25

Molecular Weight (Monoisotopic): 314.9500

AlogP: 3.15

#Rotatable Bonds: 1

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: 5.98

CX LogP: 4.07

CX LogD: 4.06

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.74

Np Likeness Score: -1.51

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