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

ID: ALA4127661

Chembl Id: CHEMBL4127661

PubChem CID: 12307752

Max Phase: Preclinical

Molecular Formula: C17H22N2S

Molecular Weight: 286.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C(Nc1ccccc1)NC1C2CC3CC(C2)CC1C3

Standard InChI:  InChI=1S/C17H22N2S/c20-17(18-15-4-2-1-3-5-15)19-16-13-7-11-6-12(9-13)10-14(16)8-11/h1-5,11-14,16H,6-10H2,(H2,18,19,20)

Standard InChI Key:  OKRXPEWGNVSLQB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4127661

   1-(2-Adamantyl)-3-phenylthiourea

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: 286.44

Molecular Weight (Monoisotopic): 286.1504

AlogP: 3.80

#Rotatable Bonds: 2

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: 13.40

CX Basic pKa: ┄

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.81

Np Likeness Score: -1.16

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