ethyl(1-adamantylamino)carbonothioylcarbamate

ID: ALA3247963

PubChem CID: 2728763

Max Phase: Preclinical

Molecular Formula: C14H22N2O2S

Molecular Weight: 282.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)NC(=S)NC12CC3CC(CC(C3)C1)C2

Standard InChI:  InChI=1S/C14H22N2O2S/c1-2-18-13(17)15-12(19)16-14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,2-8H2,1H3,(H2,15,16,17,19)

Standard InChI Key:  DFUZNDJMFAJHKC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.3056   -3.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468   -3.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1101   -3.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6583   -3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8627   -4.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4061   -3.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073   -2.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6639   -2.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9424   -2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -3.7460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8318   -3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5462   -3.7463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8320   -2.5087    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2608   -3.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9752   -3.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2610   -2.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6898   -3.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4041   -3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  6  1  0
  7  8  1  0
  3  7  1  0
  2  9  1  0
  6 10  1  0
 10  8  1  0
  8  9  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3247963

   Ethyl (1-adamantylamino)carbothioylcarbamate

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: 282.41

Molecular Weight (Monoisotopic): 282.1402

AlogP: 2.58

#Rotatable Bonds: 2

Polar Surface Area: 50.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.61

CX Basic pKa: ┄

CX LogP: 2.81

CX LogD: 2.78

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: -0.99

References

1. Tilley JW, Levitan P, Kramer MJ..  (1979)  Adamantylthiourea derivatives as antiviral agents.,  22  (8): [PMID:490532] [10.1021/jm00194a025]

Source

Source(1):

• Scientific Literature