methyl phenylthiomethylcarbamate

ID: ALA2271161

PubChem CID: 76315998

Max Phase: Preclinical

Molecular Formula: C9H11NO2S

Molecular Weight: 197.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)NCSc1ccccc1

Standard InChI:  InChI=1S/C9H11NO2S/c1-12-9(11)10-7-13-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11)

Standard InChI Key:  JKJZRZGTARAKPC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   38.1067  -17.3137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8125  -17.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8115  -18.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5207  -17.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.2279  -17.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3985  -17.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6913  -17.3120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   35.9831  -17.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2787  -17.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5709  -17.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5695  -18.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2817  -18.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9865  -18.5316    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
M  END

Alternative Forms

1. Parent:

   

   ALA2271161

   METHYL 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: 197.26

Molecular Weight (Monoisotopic): 197.0510

AlogP: 2.09

#Rotatable Bonds: 3

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: 13.81

CX Basic pKa: ┄

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.60

Np Likeness Score: -0.91

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