butyl phenylthiomethylcarbamate

ID: ALA2271165

PubChem CID: 76315999

Max Phase: Preclinical

Molecular Formula: C12H17NO2S

Molecular Weight: 239.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NCSc1ccccc1

Standard InChI:  InChI=1S/C12H17NO2S/c1-2-3-9-15-12(14)13-10-16-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,13,14)

Standard InChI Key:  OCUOLAFSYHMOBS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   30.3186  -21.6680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0244  -22.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0234  -22.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7326  -21.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4398  -22.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6104  -22.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9032  -21.6663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.1950  -22.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4906  -21.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7829  -22.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7814  -22.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4936  -23.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1984  -22.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4388  -22.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1460  -23.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1451  -24.1221    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
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271165

   BUTYL 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: 239.34

Molecular Weight (Monoisotopic): 239.0980

AlogP: 3.26

#Rotatable Bonds: 6

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: 3.21

CX LogD: 3.21

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.47

Np Likeness Score: -0.80

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