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

C12H15N3O3S — CID 8990402

IUPAC(5Z)-5-(morpholin-4-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\N2CCOCC2)C(=O)NC1=S
InChIInChI=1S/C12H15N3O3S/c1-2-3-15-11(17)9(10(16)13-12(15)19)8-14-4-6-18-7-5-14/h2,8H,1,3-7H2,(H,13,16,19)/b9-8-
InChIKeyYDCCXFCVQOVQLP-HJWRWDBZSA-N
MW281.34 g/mol
LogP-0.37
Rot. Bonds3

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

(5Z)-5-(morpholin-4-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 8990402) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is (5Z)-5-(morpholin-4-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-(morpholin-4-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID8990402
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name(5Z)-5-(morpholin-4-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\N2CCOCC2)C(=O)NC1=S
InChIInChI=1S/C12H15N3O3S/c1-2-3-15-11(17)9(10(16)13-12(15)19)8-14-4-6-18-7-5-14/h2,8H,1,3-7H2,(H,13,16,19)/b9-8-
InChIKeyYDCCXFCVQOVQLP-HJWRWDBZSA-N
XLogP-0.37
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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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Related Compounds

4(1H)-Pyrimidinone, 2,3-dihydro-5-(4-morpholinylmethyl)-2-thioxo-
CID 3021532
5-(Morpholin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 21177786
5-(Morpholin-4-ylmethylene)-2-thioxo-1,3-dihydropyrimidine-4,6-dione
CID 942844
1,3-diethyl-5-(morpholin-4-ylmethylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 951924
(5Z)-5-(piperidin-1-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 8990401
1-(3-Morpholin-4-yl-3-oxopropyl)-2-sulfanylidenepyrimidin-4-one
CID 113411637

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(morpholin-4-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-(morpholin-4-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 8990402) is (5Z)-5-(morpholin-4-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-(morpholin-4-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-(morpholin-4-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)/C(=C\N2CCOCC2)C(=O)NC1=S.
What is the InChIKey of (5Z)-5-(morpholin-4-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YDCCXFCVQOVQLP-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-2-3-15-11(17)9(10(16)13-12(15)19)8-14-4-6-18-7-5-14/h2,8H,1,3-7H2,(H,13,16,19)/b9-8-.
What are the key properties of (5Z)-5-(morpholin-4-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-(morpholin-4-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 281.34 g/mol, XLogP of -0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(morpholin-4-ylmethylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 8990402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).