5-[3-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H16N4O4S2 — CID 59696127

IUPAC5-[3-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=CC=Cc2c(O)n(C)c(=S)n(C)c2=O)C(=O)N(C)C1=S
InChIInChI=1S/C15H16N4O4S2/c1-16-10(20)8(11(21)17(2)14(16)24)6-5-7-9-12(22)18(3)15(25)19(4)13(9)23/h5-7,20H,1-4H3
InChIKeyAEMKSDJDCDQMKG-UHFFFAOYSA-N
MW380.45 g/mol
LogP0.31
Rot. Bonds2

About 5-[3-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[3-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 59696127) has the molecular formula C15H16N4O4S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 5-[3-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[3-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID59696127
Molecular FormulaC15H16N4O4S2
Molecular Weight380.45 g/mol
Exact Mass380.06
IUPAC Name5-[3-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=CC=Cc2c(O)n(C)c(=S)n(C)c2=O)C(=O)N(C)C1=S
InChIInChI=1S/C15H16N4O4S2/c1-16-10(20)8(11(21)17(2)14(16)24)6-5-7-9-12(22)18(3)15(25)19(4)13(9)23/h5-7,20H,1-4H3
InChIKeyAEMKSDJDCDQMKG-UHFFFAOYSA-N
XLogP0.31
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[3-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 59696127) is 5-[3-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[3-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[3-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(=CC=Cc2c(O)n(C)c(=S)n(C)c2=O)C(=O)N(C)C1=S.
What is the InChIKey of 5-[3-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is AEMKSDJDCDQMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S2/c1-16-10(20)8(11(21)17(2)14(16)24)6-5-7-9-12(22)18(3)15(25)19(4)13(9)23/h5-7,20H,1-4H3.
What are the key properties of 5-[3-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[3-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 380.45 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 59696127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).