5-(oxiran-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

C7H6N2O3S — CID 89153761

IUPAC5-(oxiran-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=CC1CO1
InChIInChI=1S/C7H6N2O3S/c10-5-4(1-3-2-12-3)6(11)9-7(13)8-5/h1,3H,2H2,(H2,8,9,10,11,13)
InChIKeyQIZKRTJPEHYVKV-UHFFFAOYSA-N
MW198.20 g/mol
LogP-1.16
Rot. Bonds1

About 5-(oxiran-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(oxiran-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 89153761) has the molecular formula C7H6N2O3S and a molecular weight of 198.20 g/mol. Its IUPAC name is 5-(oxiran-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(oxiran-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID89153761
Molecular FormulaC7H6N2O3S
Molecular Weight198.20 g/mol
Exact Mass198.01
IUPAC Name5-(oxiran-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=CC1CO1
InChIInChI=1S/C7H6N2O3S/c10-5-4(1-3-2-12-3)6(11)9-7(13)8-5/h1,3H,2H2,(H2,8,9,10,11,13)
InChIKeyQIZKRTJPEHYVKV-UHFFFAOYSA-N
XLogP-1.16
TPSA70.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(oxiran-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(oxiran-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 89153761) is 5-(oxiran-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(oxiran-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(oxiran-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=CC1CO1.
What is the InChIKey of 5-(oxiran-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QIZKRTJPEHYVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3S/c10-5-4(1-3-2-12-3)6(11)9-7(13)8-5/h1,3H,2H2,(H2,8,9,10,11,13).
What are the key properties of 5-(oxiran-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(oxiran-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 198.20 g/mol, XLogP of -1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxiran-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 89153761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).