1-(4-ethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea

C16H25N3O2S — CID 4194222

IUPAC1-(4-ethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCCOc1ccc(NC(=S)NCCCN2CCOCC2)cc1
InChIInChI=1S/C16H25N3O2S/c1-2-21-15-6-4-14(5-7-15)18-16(22)17-8-3-9-19-10-12-20-13-11-19/h4-7H,2-3,8-13H2,1H3,(H2,17,18,22)
InChIKeyKAZMMFODFPTBGO-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.09
Rot. Bonds7

About 1-(4-ethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea

1-(4-ethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 4194222) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID4194222
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name1-(4-ethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCCOc1ccc(NC(=S)NCCCN2CCOCC2)cc1
InChIInChI=1S/C16H25N3O2S/c1-2-21-15-6-4-14(5-7-15)18-16(22)17-8-3-9-19-10-12-20-13-11-19/h4-7H,2-3,8-13H2,1H3,(H2,17,18,22)
InChIKeyKAZMMFODFPTBGO-UHFFFAOYSA-N
XLogP2.09
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea (CID 4194222) is 1-(4-ethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea is CCOc1ccc(NC(=S)NCCCN2CCOCC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is KAZMMFODFPTBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-2-21-15-6-4-14(5-7-15)18-16(22)17-8-3-9-19-10-12-20-13-11-19/h4-7H,2-3,8-13H2,1H3,(H2,17,18,22).
What are the key properties of 1-(4-ethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
1-(4-ethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 323.46 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 4194222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).