1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

N-phenylureas

Organic compounds

Benzenoids

Benzene and substituted derivatives

N-phenylureas

Calculated Property

kind Value Source
logP 3.48 ALOGPS
logS -4.2 ALOGPS
Water Solubility 2.23e-02 g/l ALOGPS
logP 3.4 ChemAxon
IUPAC Name 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}urea ChemAxon
Traditional IUPAC Name 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}urea ChemAxon
Molecular Weight 381.92 ChemAxon
Monoisotopic Weight 381.127775424 ChemAxon
SMILES CN(C)CC1=CC=C(CSCCNC(=O)NC2=CC=C(C)C(Cl)=C2)O1 ChemAxon
Molecular Formula C18H24ClN3O2S ChemAxon
InChI InChI=1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23) ChemAxon
InChIKey InChIKey=WEYNBWVKOYCCQT-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 57.51 ChemAxon
Refractivity 107.09 ChemAxon
Polarizability 41.01 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 13.65 ChemAxon
pKa (strongest basic) 8.08 ChemAxon
Physiological Charge 1 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