1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLPYRIDIN-2-YL)THIOUREA

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.

Aminopyridines and derivatives

Organic compounds

Organoheterocyclic compounds

Pyridines and derivatives

Aminopyridines and derivatives

Calculated Property

kind Value Source
logP 2.64 ALOGPS
logS -4.9 ALOGPS
Water Solubility 4.20e-03 g/l ALOGPS
logP 3.05 ChemAxon
IUPAC Name 3-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-1-(5-methylpyridin-2-yl)thiourea ChemAxon
Traditional IUPAC Name 3-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-1-(5-methylpyridin-2-yl)thiourea ChemAxon
Molecular Weight 334.412 ChemAxon
Monoisotopic Weight 334.126360145 ChemAxon
SMILES CCOC1=C(F)C(CCNC(=S)NC2=CC=C(C)C=N2)=NC=C1 ChemAxon
Molecular Formula C16H19FN4OS ChemAxon
InChI InChI=1S/C16H19FN4OS/c1-3-22-13-7-9-18-12(15(13)17)6-8-19-16(23)21-14-5-4-11(2)10-20-14/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,19,20,21,23) ChemAxon
InChIKey InChIKey=QOVMZMFNTIUFLU-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 59.07 ChemAxon
Refractivity 93.74 ChemAxon
Polarizability 35.34 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 10.93 ChemAxon
pKa (strongest basic) 3.86 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Gag-Pol polyprotein : in HIV-1
  • Gag-Pol polyprotein : in HIV-1