5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]-1,3-diazinane-2,4,6-trione

C9H6N4O5S — CID 3004725

IUPAC5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(C=C2C(=O)NC(=O)NC2=O)C(=S)N1
InChIInChI=1S/C9H6N4O5S/c14-4-1-5(15)13(9(19)10-4)2-3-6(16)11-8(18)12-7(3)17/h2H,1H2,(H,10,14,19)(H2,11,12,16,17,18)
InChIKeyGAGFZQWYRLNLIT-UHFFFAOYSA-N
MW282.24 g/mol
LogP-2.13
Rot. Bonds1

About 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]-1,3-diazinane-2,4,6-trione

5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3004725) has the molecular formula C9H6N4O5S and a molecular weight of 282.24 g/mol. Its IUPAC name is 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3004725
Molecular FormulaC9H6N4O5S
Molecular Weight282.24 g/mol
Exact Mass282.01
IUPAC Name5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(C=C2C(=O)NC(=O)NC2=O)C(=S)N1
InChIInChI=1S/C9H6N4O5S/c14-4-1-5(15)13(9(19)10-4)2-3-6(16)11-8(18)12-7(3)17/h2H,1H2,(H,10,14,19)(H2,11,12,16,17,18)
InChIKeyGAGFZQWYRLNLIT-UHFFFAOYSA-N
XLogP-2.13
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 5-2.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 3004725) is 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(C=C2C(=O)NC(=O)NC2=O)C(=S)N1.
What is the InChIKey of 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is GAGFZQWYRLNLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O5S/c14-4-1-5(15)13(9(19)10-4)2-3-6(16)11-8(18)12-7(3)17/h2H,1H2,(H,10,14,19)(H2,11,12,16,17,18).
What are the key properties of 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 282.24 g/mol, XLogP of -2.13, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3004725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).