1-(4-Amidinophenyl)-3-(4-Chlorophenyl)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 2.3 ALOGPS
logS -3.5 ALOGPS
Water Solubility 9.31e-02 g/l ALOGPS
logP 2.03 ChemAxon
IUPAC Name 3-(4-carbamimidoylphenyl)-1-(4-chlorophenyl)urea ChemAxon
Traditional IUPAC Name C14H13clN4O ChemAxon
Molecular Weight 288.732 ChemAxon
Monoisotopic Weight 288.077788765 ChemAxon
SMILES NC(=N)C1=CC=C(NC(=O)NC2=CC=C(Cl)C=C2)C=C1 ChemAxon
Molecular Formula C14H13ClN4O ChemAxon
InChI InChI=1S/C14H13ClN4O/c15-10-3-7-12(8-4-10)19-14(20)18-11-5-1-9(2-6-11)13(16)17/h1-8H,(H3,16,17)(H2,18,19,20) ChemAxon
InChIKey InChIKey=HQWKMDKTTCPCMQ-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 91 ChemAxon
Refractivity 92.53 ChemAxon
Polarizability 28.26 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 11.76 ChemAxon
pKa (strongest basic) 11.14 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

  • Trypsin-1 : in Human