Thiodicarb

ID: ALA2251595

Cas Number: 59669-26-0

PubChem CID: 6165177

Max Phase: Preclinical

Molecular Formula: C10H18N4O4S3

Molecular Weight: 354.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS/C(C)=N\OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC

Standard InChI:  InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7-,12-8+

Standard InChI Key:  XDOTVMNBCQVZKG-NTLHZVPKSA-N

Molfile:  

     RDKit          2D

 21 20  0  0  0  0  0  0  0  0999 V2000
   19.5094   -4.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2171   -3.7434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.9248   -4.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6325   -3.7434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9248   -4.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3402   -4.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0480   -3.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7557   -4.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0480   -2.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7557   -4.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4634   -3.7434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.1711   -4.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8788   -3.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1711   -4.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5865   -4.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8788   -2.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2942   -3.7434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0019   -4.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7096   -3.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0019   -4.9692    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.7096   -5.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 13 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2251595

   THIODICARB

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: 354.48

Molecular Weight (Monoisotopic): 354.0490

AlogP: 3.08

#Rotatable Bonds: 4

Polar Surface Area: 83.80

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.45

CX LogP: 2.47

CX LogD: 2.47

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.25

Np Likeness Score: 0.14

References

1. Brévault T, Oumarou Y, Achaleke J, Vaissayre M, Nibouche S..  (2009)  Initial activity and persistence of insecticides for the control of bollworms (Lepidoptera: Noctuidae) in cotton crops,  28  (5): [10.1016/j.cropro.2008.12.006]

2. Yokoyama A, Ohtsu K, Iwafune T, Nagai T, Ishihara S, Kobara Y, Horio T, Endo S.  (2009)  A useful new insecticide bioassay using first-instar larvae of a net-spinning caddisfly, Cheumatopsyche brevilineata (Trichoptera: Hydropsychidae),  34  (1): [10.1584/jpestics.G08-26]

3. Saber M, Parsaeyan E, Vojoudi S, Bāqirī M, Mehrvar A, Kamita SG..  (2013)  Acute toxicity and sublethal effects of methoxyfenozide and thiodicarb on survival, development and reproduction of Helicoverpa armigera (Lepidoptera: Noctuidae),  43  [10.1016/j.cropro.2012.09.011]

Source

Source(1):

• Scientific Literature