2,4-dichlorophenyl phenylthiomethylcarbamate

ID: ALA2271158

PubChem CID: 76315996

Max Phase: Preclinical

Molecular Formula: C14H11Cl2NO2S

Molecular Weight: 328.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCSc1ccccc1)Oc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C14H11Cl2NO2S/c15-10-6-7-13(12(16)8-10)19-14(18)17-9-20-11-4-2-1-3-5-11/h1-8H,9H2,(H,17,18)

Standard InChI Key:  PGYNOBQQNKSUHI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   12.8728  -17.7595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5786  -18.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5776  -18.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2868  -17.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9940  -18.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1646  -18.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4574  -17.7578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7492  -18.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0448  -17.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371  -18.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3356  -18.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0478  -19.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7526  -18.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9905  -18.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6969  -19.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4061  -18.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4044  -18.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6974  -17.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2816  -19.3928    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.1138  -19.3964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  5 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  5  1  0
 14 19  1  0
 16 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271158

   2,4-DICHLOROPHENYL PHENYLTHIOMETHYLCARBAMATE

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: 328.22

Molecular Weight (Monoisotopic): 326.9888

AlogP: 4.83

#Rotatable Bonds: 4

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.65

Np Likeness Score: -1.24

References

1. Alizadeh BH, Sugiyama T, Oritani T, Kuwahara S..  (2002)  Preparation of N-substituted aryl and alkyl carbamates and their inhibitory effect on oat seed germination.,  66  (2): [PMID:11999420] [10.1271/bbb.66.422]

Source

Source(1):

• Scientific Literature