1-(3-ethoxy-2-morpholin-4-ylpropyl)-3-ethylthiourea

C12H25N3O2S — CID 3070406

IUPAC1-(3-ethoxy-2-morpholin-4-ylpropyl)-3-ethylthiourea
SMILESCCNC(=S)NCC(COCC)N1CCOCC1
InChIInChI=1S/C12H25N3O2S/c1-3-13-12(18)14-9-11(10-16-4-2)15-5-7-17-8-6-15/h11H,3-10H2,1-2H3,(H2,13,14,18)
InChIKeyABJMYXJACIVJID-UHFFFAOYSA-N
MW275.42 g/mol
LogP0.21
Rot. Bonds7

About 1-(3-ethoxy-2-morpholin-4-ylpropyl)-3-ethylthiourea

1-(3-ethoxy-2-morpholin-4-ylpropyl)-3-ethylthiourea (PubChem CID 3070406) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-(3-ethoxy-2-morpholin-4-ylpropyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(3-ethoxy-2-morpholin-4-ylpropyl)-3-ethylthiourea
PubChem CID3070406
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name1-(3-ethoxy-2-morpholin-4-ylpropyl)-3-ethylthiourea
SMILESCCNC(=S)NCC(COCC)N1CCOCC1
InChIInChI=1S/C12H25N3O2S/c1-3-13-12(18)14-9-11(10-16-4-2)15-5-7-17-8-6-15/h11H,3-10H2,1-2H3,(H2,13,14,18)
InChIKeyABJMYXJACIVJID-UHFFFAOYSA-N
XLogP0.21
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-2-morpholin-4-ylpropyl)-3-ethylthiourea?
The IUPAC name of 1-(3-ethoxy-2-morpholin-4-ylpropyl)-3-ethylthiourea (CID 3070406) is 1-(3-ethoxy-2-morpholin-4-ylpropyl)-3-ethylthiourea.
What is the SMILES notation for 1-(3-ethoxy-2-morpholin-4-ylpropyl)-3-ethylthiourea?
The canonical SMILES for 1-(3-ethoxy-2-morpholin-4-ylpropyl)-3-ethylthiourea is CCNC(=S)NCC(COCC)N1CCOCC1.
What is the InChIKey of 1-(3-ethoxy-2-morpholin-4-ylpropyl)-3-ethylthiourea?
The InChIKey is ABJMYXJACIVJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-3-13-12(18)14-9-11(10-16-4-2)15-5-7-17-8-6-15/h11H,3-10H2,1-2H3,(H2,13,14,18).
What are the key properties of 1-(3-ethoxy-2-morpholin-4-ylpropyl)-3-ethylthiourea?
1-(3-ethoxy-2-morpholin-4-ylpropyl)-3-ethylthiourea has a molecular weight of 275.42 g/mol, XLogP of 0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-2-morpholin-4-ylpropyl)-3-ethylthiourea is sourced from PubChem (CID 3070406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).