N-1-adamantyldicarbonimidothioic diamide

ID: ALA3247969

PubChem CID: 3007733

Max Phase: Preclinical

Molecular Formula: C12H19N3OS

Molecular Weight: 253.37

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H19N3OS/c13-10(16)14-11(17)15-12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2,(H4,13,14,15,16,17)

Standard InChI Key:  YZABCMDWPQUZIR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.1486  -14.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946  -13.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590  -14.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113  -14.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174  -14.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647  -14.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563  -13.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170  -12.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901  -13.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2706  -13.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810  -14.4700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010  -14.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4207  -14.4703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7012  -13.2234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1406  -14.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8603  -14.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1408  -13.2238    0.0000 O   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
M  END

Alternative Forms

1. Parent:

   

   ALA3247969

   1-Adamantylcarbamothioylurea

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: 253.37

Molecular Weight (Monoisotopic): 253.1249

AlogP: 1.50

#Rotatable Bonds: 1

Polar Surface Area: 67.15

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.81

CX Basic pKa: ┄

CX LogP: 1.50

CX LogD: 1.49

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.62

Np Likeness Score: -1.07

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