(3,4-diethoxyphenyl)-morpholin-4-ylmethanethione

C15H21NO3S — CID 1265734

IUPAC(3,4-diethoxyphenyl)-morpholin-4-ylmethanethione
SMILESCCOc1ccc(C(=S)N2CCOCC2)cc1OCC
InChIInChI=1S/C15H21NO3S/c1-3-18-13-6-5-12(11-14(13)19-4-2)15(20)16-7-9-17-10-8-16/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyLYFVBHRXPQVSKT-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.49
Rot. Bonds5

About (3,4-diethoxyphenyl)-morpholin-4-ylmethanethione

(3,4-diethoxyphenyl)-morpholin-4-ylmethanethione (PubChem CID 1265734) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (3,4-diethoxyphenyl)-morpholin-4-ylmethanethione.

Molecular Properties

Compound Name(3,4-diethoxyphenyl)-morpholin-4-ylmethanethione
PubChem CID1265734
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(3,4-diethoxyphenyl)-morpholin-4-ylmethanethione
SMILESCCOc1ccc(C(=S)N2CCOCC2)cc1OCC
InChIInChI=1S/C15H21NO3S/c1-3-18-13-6-5-12(11-14(13)19-4-2)15(20)16-7-9-17-10-8-16/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyLYFVBHRXPQVSKT-UHFFFAOYSA-N
XLogP2.49
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
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 (3,4-diethoxyphenyl)-morpholin-4-ylmethanethione?
The IUPAC name of (3,4-diethoxyphenyl)-morpholin-4-ylmethanethione (CID 1265734) is (3,4-diethoxyphenyl)-morpholin-4-ylmethanethione.
What is the SMILES notation for (3,4-diethoxyphenyl)-morpholin-4-ylmethanethione?
The canonical SMILES for (3,4-diethoxyphenyl)-morpholin-4-ylmethanethione is CCOc1ccc(C(=S)N2CCOCC2)cc1OCC.
What is the InChIKey of (3,4-diethoxyphenyl)-morpholin-4-ylmethanethione?
The InChIKey is LYFVBHRXPQVSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-18-13-6-5-12(11-14(13)19-4-2)15(20)16-7-9-17-10-8-16/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of (3,4-diethoxyphenyl)-morpholin-4-ylmethanethione?
(3,4-diethoxyphenyl)-morpholin-4-ylmethanethione has a molecular weight of 295.40 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethoxyphenyl)-morpholin-4-ylmethanethione is sourced from PubChem (CID 1265734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).