3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

C24H33N3O2S — CID 3399860

IUPAC3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCOc1ccc(CN(CCCN2CCOCC2)C(=S)NCc2ccccc2)cc1
InChIInChI=1S/C24H33N3O2S/c1-2-29-23-11-9-22(10-12-23)20-27(14-6-13-26-15-17-28-18-16-26)24(30)25-19-21-7-4-3-5-8-21/h3-5,7-12H,2,6,13-20H2,1H3,(H,25,30)
InChIKeyGVGCYCVQSRAKDU-UHFFFAOYSA-N
MW427.61 g/mol
LogP3.68
Rot. Bonds10

About 3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 3399860) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is 3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID3399860
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCOc1ccc(CN(CCCN2CCOCC2)C(=S)NCc2ccccc2)cc1
InChIInChI=1S/C24H33N3O2S/c1-2-29-23-11-9-22(10-12-23)20-27(14-6-13-26-15-17-28-18-16-26)24(30)25-19-21-7-4-3-5-8-21/h3-5,7-12H,2,6,13-20H2,1H3,(H,25,30)
InChIKeyGVGCYCVQSRAKDU-UHFFFAOYSA-N
XLogP3.68
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4691840
3-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5052134
N'-[(4-ethoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 125145042
1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 17065602
3-(4-ethylphenyl)-1-[(4-ethylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3526312
1-(3-morpholin-4-ylpropyl)-3-phenyl-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42701155
1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 4662917
1-[(2-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)thiourea
CID 3293098
2-ethyl-N-(3-morpholin-4-ylpropyl)-N-[(4-phenylmethoxyphenyl)methyl]hexanamide
CID 42701112
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-phenylethyl)thiourea
CID 4049600
1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea
CID 17370493
3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3392124

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (CID 3399860) is 3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is CCOc1ccc(CN(CCCN2CCOCC2)C(=S)NCc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is GVGCYCVQSRAKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-2-29-23-11-9-22(10-12-23)20-27(14-6-13-26-15-17-28-18-16-26)24(30)25-19-21-7-4-3-5-8-21/h3-5,7-12H,2,6,13-20H2,1H3,(H,25,30).
What are the key properties of 3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 427.61 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 3399860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).