propyl phenylthiomethylcarbamate

ID: ALA2271163

PubChem CID: 76308788

Max Phase: Preclinical

Molecular Formula: C11H15NO2S

Molecular Weight: 225.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCOC(=O)NCSc1ccccc1

Standard InChI:  InChI=1S/C11H15NO2S/c1-2-8-14-11(13)12-9-15-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,12,13)

Standard InChI Key:  IGFXCJKGIYIWMU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   13.2113  -22.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9170  -22.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9160  -23.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6252  -22.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3324  -22.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5031  -22.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7958  -22.1037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0876  -22.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3832  -22.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6755  -22.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741  -23.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3863  -23.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0911  -23.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0406  -22.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7478  -22.5174    0.0000 C   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  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271163

   PROPYL 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: 225.31

Molecular Weight (Monoisotopic): 225.0823

AlogP: 2.87

#Rotatable Bonds: 5

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: 13.97

CX Basic pKa: ┄

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.62

Np Likeness Score: -0.96

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