(3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione

C12H15NO4S — CID 3054041

IUPAC(3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione
SMILESCOc1cc(C(=S)N2CCOCC2)cc(O)c1O
InChIInChI=1S/C12H15NO4S/c1-16-10-7-8(6-9(14)11(10)15)12(18)13-2-4-17-5-3-13/h6-7,14-15H,2-5H2,1H3
InChIKeyJQMKUHHFZBNNPK-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.11
Rot. Bonds2

About (3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione

(3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione (PubChem CID 3054041) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione.

Molecular Properties

Compound Name(3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione
PubChem CID3054041
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione
SMILESCOc1cc(C(=S)N2CCOCC2)cc(O)c1O
InChIInChI=1S/C12H15NO4S/c1-16-10-7-8(6-9(14)11(10)15)12(18)13-2-4-17-5-3-13/h6-7,14-15H,2-5H2,1H3
InChIKeyJQMKUHHFZBNNPK-UHFFFAOYSA-N
XLogP1.11
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxy-3,5-diiodophenyl)-morpholin-4-ylmethanethione
CID 137172624
morpholin-4-yl-(2,4,5-trimethoxyphenyl)methanethione
CID 975910
(3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione
CID 137022032
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanethione
CID 1264364
morpholin-4-yl-(5,6,7-trimethoxynaphthalen-2-yl)methanethione
CID 110182583
[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-morpholin-4-ylmethanethione
CID 23961778
[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1102766
morpholin-4-yl-(3,4,5-trihydroxyphenyl)methanone
CID 3047894
pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione
CID 969955
2-[2-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 1284834
[2-methoxy-5-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 4263182
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione?
The IUPAC name of (3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione (CID 3054041) is (3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione.
What is the SMILES notation for (3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione?
The canonical SMILES for (3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione is COc1cc(C(=S)N2CCOCC2)cc(O)c1O.
What is the InChIKey of (3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione?
The InChIKey is JQMKUHHFZBNNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-16-10-7-8(6-9(14)11(10)15)12(18)13-2-4-17-5-3-13/h6-7,14-15H,2-5H2,1H3.
What are the key properties of (3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione?
(3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione has a molecular weight of 269.32 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxy-5-methoxyphenyl)-morpholin-4-ylmethanethione is sourced from PubChem (CID 3054041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).