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

C15H23N3O2S — CID 2252925

IUPAC1-(3-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1cccc(NC(=S)NCCCN2CCOCC2)c1
InChIInChI=1S/C15H23N3O2S/c1-19-14-5-2-4-13(12-14)17-15(21)16-6-3-7-18-8-10-20-11-9-18/h2,4-5,12H,3,6-11H2,1H3,(H2,16,17,21)
InChIKeyXTQHYLLXXCTEKV-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.70
Rot. Bonds6

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

1-(3-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 2252925) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID2252925
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name1-(3-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1cccc(NC(=S)NCCCN2CCOCC2)c1
InChIInChI=1S/C15H23N3O2S/c1-19-14-5-2-4-13(12-14)17-15(21)16-6-3-7-18-8-10-20-11-9-18/h2,4-5,12H,3,6-11H2,1H3,(H2,16,17,21)
InChIKeyXTQHYLLXXCTEKV-UHFFFAOYSA-N
XLogP1.70
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.70
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-(3-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea (CID 2252925) is 1-(3-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea is COc1cccc(NC(=S)NCCCN2CCOCC2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is XTQHYLLXXCTEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-19-14-5-2-4-13(12-14)17-15(21)16-6-3-7-18-8-10-20-11-9-18/h2,4-5,12H,3,6-11H2,1H3,(H2,16,17,21).
What are the key properties of 1-(3-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
1-(3-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 309.44 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 2252925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).