1-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C11H9N3O4S2 — CID 2870625

IUPAC1-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccc([N+](=O)[O-])s2)C(=O)NC1=S
InChIInChI=1S/C11H9N3O4S2/c1-2-13-10(16)7(9(15)12-11(13)19)5-6-3-4-8(20-6)14(17)18/h3-5H,2H2,1H3,(H,12,15,19)
InChIKeyFVQLBIHAFGXEJD-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.30
Rot. Bonds3

About 1-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2870625) has the molecular formula C11H9N3O4S2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2870625
Molecular FormulaC11H9N3O4S2
Molecular Weight311.34 g/mol
Exact Mass311.00
IUPAC Name1-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccc([N+](=O)[O-])s2)C(=O)NC1=S
InChIInChI=1S/C11H9N3O4S2/c1-2-13-10(16)7(9(15)12-11(13)19)5-6-3-4-8(20-6)14(17)18/h3-5H,2H2,1H3,(H,12,15,19)
InChIKeyFVQLBIHAFGXEJD-UHFFFAOYSA-N
XLogP1.30
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126395367
1-(4-methylphenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2870635
(5Z)-1-(4-fluorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2274231
(5E)-1-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180156
1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353329
1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 873307
(3Z)-3-[(5-nitrothiophen-2-yl)methylidene]-1H-indol-2-one
CID 74982383
1-ethyl-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6614738
5-[[4-(dimethylamino)phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 890668
(5Z)-1-ethyl-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5425485
(5Z)-5-[[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2187842
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126394497

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2870625) is 1-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2ccc([N+](=O)[O-])s2)C(=O)NC1=S.
What is the InChIKey of 1-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FVQLBIHAFGXEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4S2/c1-2-13-10(16)7(9(15)12-11(13)19)5-6-3-4-8(20-6)14(17)18/h3-5H,2H2,1H3,(H,12,15,19).
What are the key properties of 1-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 311.34 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2870625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).