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

C15H14N4O5S — CID 2852250

IUPAC5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14N4O5S/c20-13-10(14(21)17-15(25)16-13)7-9-1-2-11(12(8-9)19(22)23)18-3-5-24-6-4-18/h1-2,7-8H,3-6H2,(H2,16,17,20,21,25)
InChIKeyFUFXMMJXIHAQQL-UHFFFAOYSA-N
MW362.37 g/mol
LogP0.35
Rot. Bonds3

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

5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2852250) has the molecular formula C15H14N4O5S and a molecular weight of 362.37 g/mol. Its IUPAC name is 5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2852250
Molecular FormulaC15H14N4O5S
Molecular Weight362.37 g/mol
Exact Mass362.07
IUPAC Name5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14N4O5S/c20-13-10(14(21)17-15(25)16-13)7-9-1-2-11(12(8-9)19(22)23)18-3-5-24-6-4-18/h1-2,7-8H,3-6H2,(H2,16,17,20,21,25)
InChIKeyFUFXMMJXIHAQQL-UHFFFAOYSA-N
XLogP0.35
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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'}

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Related Compounds

5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 4159725
5-methyl-4-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
CID 2841349
5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4521323
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 7325851
(5E)-3-[(4-bromophenyl)methyl]-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 6519058
(5E)-3-(2,4-dichlorophenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355824
5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 676834
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522336
1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3892275
5-[(5-nitro-2-piperazin-4-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione chloride
CID 66522335
5-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91535849

Frequently Asked Questions

What is the IUPAC name of 5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2852250) is 5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FUFXMMJXIHAQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5S/c20-13-10(14(21)17-15(25)16-13)7-9-1-2-11(12(8-9)19(22)23)18-3-5-24-6-4-18/h1-2,7-8H,3-6H2,(H2,16,17,20,21,25).
What are the key properties of 5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 362.37 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2852250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).