3-phenylpropyl phenylthiomethylcarbamate

ID: ALA2271157

PubChem CID: 76319725

Max Phase: Preclinical

Molecular Formula: C17H19NO2S

Molecular Weight: 301.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCSc1ccccc1)OCCCc1ccccc1

Standard InChI:  InChI=1S/C17H19NO2S/c19-17(18-14-21-16-11-5-2-6-12-16)20-13-7-10-15-8-3-1-4-9-15/h1-6,8-9,11-12H,7,10,13-14H2,(H,18,19)

Standard InChI Key:  GJZVINGQHLORAC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9621  -17.7223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679  -18.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669  -18.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3761  -17.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833  -18.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539  -18.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467  -17.7206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385  -18.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341  -17.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264  -18.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250  -18.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372  -19.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420  -18.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823  -18.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7896  -19.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886  -20.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806  -20.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793  -21.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871  -21.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4976  -21.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4954  -20.5812    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
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271157

   3-PHENYLPROPYL 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: 301.41

Molecular Weight (Monoisotopic): 301.1136

AlogP: 4.10

#Rotatable Bonds: 7

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: 4.35

CX LogD: 4.35

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.48

Np Likeness Score: -0.61

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