1-(adamantan-2-yl)-3-benzylthiourea

ID: ALA4127263

Chembl Id: CHEMBL4127263

PubChem CID: 9217979

Max Phase: Preclinical

Molecular Formula: C18H24N2S

Molecular Weight: 300.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C(NCc1ccccc1)NC1C2CC3CC(C2)CC1C3

Standard InChI:  InChI=1S/C18H24N2S/c21-18(19-11-12-4-2-1-3-5-12)20-17-15-7-13-6-14(9-15)10-16(17)8-13/h1-5,13-17H,6-11H2,(H2,19,20,21)

Standard InChI Key:  JUPFDRBENCUKPQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4127263

   1-(2-Adamantyl)-3-benzylthiourea

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: 300.47

Molecular Weight (Monoisotopic): 300.1660

AlogP: 3.48

#Rotatable Bonds: 3

Polar Surface Area: 24.06

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.84

Np Likeness Score: -1.00

References

1. Burmistrov V, Morisseau C, Pitushkin D, Karlov D, Fayzullin RR, Butov GM, Hammock BD..  (2018)  Adamantyl thioureas as soluble epoxide hydrolase inhibitors.,  28  (13): [PMID:29803731] [10.1016/j.bmcl.2018.05.024]

Source

Source(1):

• Scientific Literature