1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea

C22H22ClN3OS — CID 56554405

IUPAC1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
SMILESCC(c1ccccc1Cl)N(C)C(=O)Nc1cccc(CSc2ccccn2)c1
InChIInChI=1S/C22H22ClN3OS/c1-16(19-10-3-4-11-20(19)23)26(2)22(27)25-18-9-7-8-17(14-18)15-28-21-12-5-6-13-24-21/h3-14,16H,15H2,1-2H3,(H,25,27)
InChIKeyOBIRWPQBAAYSMW-UHFFFAOYSA-N
MW411.96 g/mol
LogP6.25
Rot. Bonds6

About 1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea

1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea (PubChem CID 56554405) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
PubChem CID56554405
Molecular FormulaC22H22ClN3OS
Molecular Weight411.96 g/mol
Exact Mass411.12
IUPAC Name1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
SMILESCC(c1ccccc1Cl)N(C)C(=O)Nc1cccc(CSc2ccccn2)c1
InChIInChI=1S/C22H22ClN3OS/c1-16(19-10-3-4-11-20(19)23)26(2)22(27)25-18-9-7-8-17(14-18)15-28-21-12-5-6-13-24-21/h3-14,16H,15H2,1-2H3,(H,25,27)
InChIKeyOBIRWPQBAAYSMW-UHFFFAOYSA-N
XLogP6.25
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.96
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea (CID 56554405) is 1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The canonical SMILES for 1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea is CC(c1ccccc1Cl)N(C)C(=O)Nc1cccc(CSc2ccccn2)c1.
What is the InChIKey of 1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
The InChIKey is OBIRWPQBAAYSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3OS/c1-16(19-10-3-4-11-20(19)23)26(2)22(27)25-18-9-7-8-17(14-18)15-28-21-12-5-6-13-24-21/h3-14,16H,15H2,1-2H3,(H,25,27).
What are the key properties of 1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea?
1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea has a molecular weight of 411.96 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea is sourced from PubChem (CID 56554405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).