(4-hydroxy-3,5-dimethoxyphenyl)-morpholin-4-ylmethanethione

C13H17NO4S — CID 799893

IUPAC(4-hydroxy-3,5-dimethoxyphenyl)-morpholin-4-ylmethanethione
SMILESCOc1cc(C(=S)N2CCOCC2)cc(OC)c1O
InChIInChI=1S/C13H17NO4S/c1-16-10-7-9(8-11(17-2)12(10)15)13(19)14-3-5-18-6-4-14/h7-8,15H,3-6H2,1-2H3
InChIKeyALPABHREUMPPOX-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.42
Rot. Bonds3

About (4-hydroxy-3,5-dimethoxyphenyl)-morpholin-4-ylmethanethione

(4-hydroxy-3,5-dimethoxyphenyl)-morpholin-4-ylmethanethione (PubChem CID 799893) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (4-hydroxy-3,5-dimethoxyphenyl)-morpholin-4-ylmethanethione.

Molecular Properties

Compound Name(4-hydroxy-3,5-dimethoxyphenyl)-morpholin-4-ylmethanethione
PubChem CID799893
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(4-hydroxy-3,5-dimethoxyphenyl)-morpholin-4-ylmethanethione
SMILESCOc1cc(C(=S)N2CCOCC2)cc(OC)c1O
InChIInChI=1S/C13H17NO4S/c1-16-10-7-9(8-11(17-2)12(10)15)13(19)14-3-5-18-6-4-14/h7-8,15H,3-6H2,1-2H3
InChIKeyALPABHREUMPPOX-UHFFFAOYSA-N
XLogP1.42
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4-hydroxy-3,5-dimethoxyphenyl)-morpholin-4-ylmethanethione?
The IUPAC name of (4-hydroxy-3,5-dimethoxyphenyl)-morpholin-4-ylmethanethione (CID 799893) is (4-hydroxy-3,5-dimethoxyphenyl)-morpholin-4-ylmethanethione.
What is the SMILES notation for (4-hydroxy-3,5-dimethoxyphenyl)-morpholin-4-ylmethanethione?
The canonical SMILES for (4-hydroxy-3,5-dimethoxyphenyl)-morpholin-4-ylmethanethione is COc1cc(C(=S)N2CCOCC2)cc(OC)c1O.
What is the InChIKey of (4-hydroxy-3,5-dimethoxyphenyl)-morpholin-4-ylmethanethione?
The InChIKey is ALPABHREUMPPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-16-10-7-9(8-11(17-2)12(10)15)13(19)14-3-5-18-6-4-14/h7-8,15H,3-6H2,1-2H3.
What are the key properties of (4-hydroxy-3,5-dimethoxyphenyl)-morpholin-4-ylmethanethione?
(4-hydroxy-3,5-dimethoxyphenyl)-morpholin-4-ylmethanethione has a molecular weight of 283.35 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,5-dimethoxyphenyl)-morpholin-4-ylmethanethione is sourced from PubChem (CID 799893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).