Adamantan-1-yl-thiourea

ID: ALA3244465

Cas Number: 25444-82-0

PubChem CID: 796429

Product Number: A151182, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H18N2S

Molecular Weight: 210.35

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H18N2S/c12-10(14)13-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H3,12,13,14)

Standard InChI Key:  LRWQENBAFMBIJR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 16  0  0  0  0  0  0  0  0999 V2000
   11.9859  -14.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6320  -13.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7964  -14.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3487  -14.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5547  -14.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1020  -13.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7937  -13.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3545  -12.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6274  -12.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1079  -13.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8184  -14.2727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5383  -13.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2580  -14.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5385  -13.0261    0.0000 S   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
M  END

Alternative Forms

1. Parent:

   

   ALA3244465

   1-Adamantylthiourea

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: 210.35

Molecular Weight (Monoisotopic): 210.1191

AlogP: 1.79

#Rotatable Bonds: 1

Polar Surface Area: 38.05

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.84

CX LogD: 1.84

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.65

Np Likeness Score: -0.79

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