5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H9IN2O4S — CID 5361947

IUPAC5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1O
InChIInChI=1S/C12H9IN2O4S/c1-19-8-4-5(3-7(13)9(8)16)2-6-10(17)14-12(20)15-11(6)18/h2-4,16H,1H3,(H2,14,15,17,18,20)
InChIKeyDTPKHLIHZPJSFQ-UHFFFAOYSA-N
MW404.19 g/mol
LogP0.92
Rot. Bonds2

About 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5361947) has the molecular formula C12H9IN2O4S and a molecular weight of 404.19 g/mol. Its IUPAC name is 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID5361947
Molecular FormulaC12H9IN2O4S
Molecular Weight404.19 g/mol
Exact Mass403.93
IUPAC Name5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1O
InChIInChI=1S/C12H9IN2O4S/c1-19-8-4-5(3-7(13)9(8)16)2-6-10(17)14-12(20)15-11(6)18/h2-4,16H,1H3,(H2,14,15,17,18,20)
InChIKeyDTPKHLIHZPJSFQ-UHFFFAOYSA-N
XLogP0.92
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.19
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5361947) is 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1O.
What is the InChIKey of 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DTPKHLIHZPJSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN2O4S/c1-19-8-4-5(3-7(13)9(8)16)2-6-10(17)14-12(20)15-11(6)18/h2-4,16H,1H3,(H2,14,15,17,18,20).
What are the key properties of 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 404.19 g/mol, XLogP of 0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5361947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).