1-(4-ethoxyphenyl)-1-ethyl-3-(4-thiomorpholin-4-ylphenyl)urea

C21H27N3O2S — CID 154759649

IUPAC1-(4-ethoxyphenyl)-1-ethyl-3-(4-thiomorpholin-4-ylphenyl)urea
SMILESCCOc1ccc(N(CC)C(=O)Nc2ccc(N3CCSCC3)cc2)cc1
InChIInChI=1S/C21H27N3O2S/c1-3-24(19-9-11-20(12-10-19)26-4-2)21(25)22-17-5-7-18(8-6-17)23-13-15-27-16-14-23/h5-12H,3-4,13-16H2,1-2H3,(H,22,25)
InChIKeyFEZTUBAHDJAVNM-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.70
Rot. Bonds6

About 1-(4-ethoxyphenyl)-1-ethyl-3-(4-thiomorpholin-4-ylphenyl)urea

1-(4-ethoxyphenyl)-1-ethyl-3-(4-thiomorpholin-4-ylphenyl)urea (PubChem CID 154759649) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-1-ethyl-3-(4-thiomorpholin-4-ylphenyl)urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-1-ethyl-3-(4-thiomorpholin-4-ylphenyl)urea
PubChem CID154759649
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name1-(4-ethoxyphenyl)-1-ethyl-3-(4-thiomorpholin-4-ylphenyl)urea
SMILESCCOc1ccc(N(CC)C(=O)Nc2ccc(N3CCSCC3)cc2)cc1
InChIInChI=1S/C21H27N3O2S/c1-3-24(19-9-11-20(12-10-19)26-4-2)21(25)22-17-5-7-18(8-6-17)23-13-15-27-16-14-23/h5-12H,3-4,13-16H2,1-2H3,(H,22,25)
InChIKeyFEZTUBAHDJAVNM-UHFFFAOYSA-N
XLogP4.70
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-1-ethyl-3-(4-thiomorpholin-4-ylphenyl)urea?
The IUPAC name of 1-(4-ethoxyphenyl)-1-ethyl-3-(4-thiomorpholin-4-ylphenyl)urea (CID 154759649) is 1-(4-ethoxyphenyl)-1-ethyl-3-(4-thiomorpholin-4-ylphenyl)urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-1-ethyl-3-(4-thiomorpholin-4-ylphenyl)urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-1-ethyl-3-(4-thiomorpholin-4-ylphenyl)urea is CCOc1ccc(N(CC)C(=O)Nc2ccc(N3CCSCC3)cc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-1-ethyl-3-(4-thiomorpholin-4-ylphenyl)urea?
The InChIKey is FEZTUBAHDJAVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-3-24(19-9-11-20(12-10-19)26-4-2)21(25)22-17-5-7-18(8-6-17)23-13-15-27-16-14-23/h5-12H,3-4,13-16H2,1-2H3,(H,22,25).
What are the key properties of 1-(4-ethoxyphenyl)-1-ethyl-3-(4-thiomorpholin-4-ylphenyl)urea?
1-(4-ethoxyphenyl)-1-ethyl-3-(4-thiomorpholin-4-ylphenyl)urea has a molecular weight of 385.53 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-1-ethyl-3-(4-thiomorpholin-4-ylphenyl)urea is sourced from PubChem (CID 154759649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).