1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA

Status : experimental

Chemical Classification

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

N-phenylthioureas

Organic compounds

Benzenoids

Benzene and substituted derivatives

N-phenylthioureas

Calculated Property

kind Value Source
logP 4.41 ALOGPS
logS -4.8 ALOGPS
Water Solubility 5.34e-03 g/l ALOGPS
logP 4.67 ChemAxon
IUPAC Name 1-(4-cyanophenyl)-3-[2-(2,6-dichlorophenyl)ethanimidoyl]thiourea ChemAxon
Traditional IUPAC Name 1-(4-cyanophenyl)-3-[2-(2,6-dichlorophenyl)ethanimidoyl]thiourea ChemAxon
Molecular Weight 363.264 ChemAxon
Monoisotopic Weight 362.015972508 ChemAxon
SMILES ClC1=CC=CC(Cl)=C1CC(=N)NC(=S)NC1=CC=C(C=C1)C#N ChemAxon
Molecular Formula C16H12Cl2N4S ChemAxon
InChI InChI=1S/C16H12Cl2N4S/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23) ChemAxon
InChIKey InChIKey=NWKJBFSBEAMDBE-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 71.7 ChemAxon
Refractivity 109.68 ChemAxon
Polarizability 36.01 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 9.33 ChemAxon
pKa (strongest basic) 5.64 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