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

C9H11N3O3S — CID 942844

IUPAC5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=CN1CCOCC1
InChIInChI=1S/C9H11N3O3S/c13-7-6(8(14)11-9(16)10-7)5-12-1-3-15-4-2-12/h5H,1-4H2,(H2,10,11,13,14,16)
InChIKeyHNITZUYJBSOGQH-UHFFFAOYSA-N
MW241.27 g/mol
LogP-1.27
Rot. Bonds1

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

5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 942844) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is 5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID942844
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=CN1CCOCC1
InChIInChI=1S/C9H11N3O3S/c13-7-6(8(14)11-9(16)10-7)5-12-1-3-15-4-2-12/h5H,1-4H2,(H2,10,11,13,14,16)
InChIKeyHNITZUYJBSOGQH-UHFFFAOYSA-N
XLogP-1.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

4(1H)-Pyrimidinone, 2,3-dihydro-5-(4-morpholinylmethyl)-2-thioxo-
CID 3021532
6-Hydroxy-5-(morpholin-4-ylmethyl)-2-thioxo-1,3-dihydropyrimidin-4-one
CID 690915
5-(Morpholin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 21177786
5-(1-piperidinylmethylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 947751
1,3-diethyl-5-(morpholin-4-ylmethylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 951924
(5Z)-5-(morpholin-4-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 8990402
5-(1-Morpholin-4-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21234971
5-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate
CID 28319687
1-(3-Morpholin-4-yl-3-oxopropyl)-2-sulfanylidenepyrimidin-4-one
CID 113411637

Frequently Asked Questions

What is the IUPAC name of 5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 942844) is 5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=CN1CCOCC1.
What is the InChIKey of 5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HNITZUYJBSOGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S/c13-7-6(8(14)11-9(16)10-7)5-12-1-3-15-4-2-12/h5H,1-4H2,(H2,10,11,13,14,16).
What are the key properties of 5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 241.27 g/mol, XLogP of -1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 942844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).