1-(2,5-dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea

C16H25N3O3S — CID 2454783

IUPAC1-(2,5-dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)NCCCN2CCOCC2)c1
InChIInChI=1S/C16H25N3O3S/c1-20-13-4-5-15(21-2)14(12-13)18-16(23)17-6-3-7-19-8-10-22-11-9-19/h4-5,12H,3,6-11H2,1-2H3,(H2,17,18,23)
InChIKeyCJNQRSYYHLQVEF-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.71
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea

1-(2,5-dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 2454783) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID2454783
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name1-(2,5-dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)NCCCN2CCOCC2)c1
InChIInChI=1S/C16H25N3O3S/c1-20-13-4-5-15(21-2)14(12-13)18-16(23)17-6-3-7-19-8-10-22-11-9-19/h4-5,12H,3,6-11H2,1-2H3,(H2,17,18,23)
InChIKeyCJNQRSYYHLQVEF-UHFFFAOYSA-N
XLogP1.71
TPSA54.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,5-dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea (CID 2454783) is 1-(2,5-dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea is COc1ccc(OC)c(NC(=S)NCCCN2CCOCC2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is CJNQRSYYHLQVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-20-13-4-5-15(21-2)14(12-13)18-16(23)17-6-3-7-19-8-10-22-11-9-19/h4-5,12H,3,6-11H2,1-2H3,(H2,17,18,23).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
1-(2,5-dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 339.46 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 2454783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).