1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Methoxyphenols

Organic compounds

Benzenoids

Benzene and substituted derivatives

Phenols and derivatives

Calculated Property

kind Value Source
logP 2.07 ALOGPS
logS -4.5 ALOGPS
Water Solubility 1.32e-02 g/l ALOGPS
logP 2.93 ChemAxon
IUPAC Name 3-[(1R,2R)-2-(3-acetyl-2-hydroxy-6-methoxyphenyl)cyclopropyl]-1-(5-cyanopyridin-2-yl)thiourea ChemAxon
Traditional IUPAC Name 3-[(1R,2R)-2-(3-acetyl-2-hydroxy-6-methoxyphenyl)cyclopropyl]-1-(5-cyanopyridin-2-yl)thiourea ChemAxon
Molecular Weight 382.436 ChemAxon
Monoisotopic Weight 382.109961152 ChemAxon
SMILES [H][C@]1(C[C@]1([H])C1=C(OC)C=CC(C(C)=O)=C1O)NC(=S)NC1=NC=C(C=C1)C#N ChemAxon
Molecular Formula C19H18N4O3S ChemAxon
InChI InChI=1S/C19H18N4O3S/c1-10(24)12-4-5-15(26-2)17(18(12)25)13-7-14(13)22-19(27)23-16-6-3-11(8-20)9-21-16/h3-6,9,13-14,25H,7H2,1-2H3,(H2,21,22,23,27)/t13-,14+/m0/s1 ChemAxon
InChIKey InChIKey=FSRLCMRWYUJTNT-UONOGXRCSA-N ChemAxon
Polar Surface Area (PSA) 107.27 ChemAxon
Refractivity 106.99 ChemAxon
Polarizability 38.65 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 9.81 ChemAxon
pKa (strongest basic) -0.85 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 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