5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H14N2O5S — CID 142730456

IUPAC5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(CC2C(=O)NC(=S)NC2=O)cc(OC)c1O
InChIInChI=1S/C13H14N2O5S/c1-19-8-4-6(5-9(20-2)10(8)16)3-7-11(17)14-13(21)15-12(7)18/h4-5,7,16H,3H2,1-2H3,(H2,14,15,17,18,21)
InChIKeyFPYWPZOERPIOJQ-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.10
Rot. Bonds4

About 5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 142730456) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID142730456
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(CC2C(=O)NC(=S)NC2=O)cc(OC)c1O
InChIInChI=1S/C13H14N2O5S/c1-19-8-4-6(5-9(20-2)10(8)16)3-7-11(17)14-13(21)15-12(7)18/h4-5,7,16H,3H2,1-2H3,(H2,14,15,17,18,21)
InChIKeyFPYWPZOERPIOJQ-UHFFFAOYSA-N
XLogP0.10
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]benzoic acid
CID 10286132
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1224382
(3R,4R)-3,4-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one
CID 11633104
3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 62093570
4-(chloromethyl)-2,6-dimethoxyphenol
CID 86126298
5-(2-bromo-4,5-dimethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 82997070
(3R)-3-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 95059739
4-[[5-ethyl-5-[[5-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-dioxan-5-yl]methoxymethyl]-1,3-dioxan-2-yl]methyl]-2,6-dimethoxyphenol
CID 132990590
2-piperidin-4-ylpropan-2-yl 2-(4-hydroxy-3,5-dimethoxyphenyl)acetate
CID 155075532
4-[(dimethylamino)methyl]-2,6-dimethoxyphenol
CID 10066574
3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one
CID 43912793
2-methoxy-6-methyl-4-(pyrrolidin-2-ylmethyl)phenol
CID 117316517

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 142730456) is 5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(CC2C(=O)NC(=S)NC2=O)cc(OC)c1O.
What is the InChIKey of 5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FPYWPZOERPIOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-19-8-4-6(5-9(20-2)10(8)16)3-7-11(17)14-13(21)15-12(7)18/h4-5,7,16H,3H2,1-2H3,(H2,14,15,17,18,21).
What are the key properties of 5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 310.33 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 142730456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).