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

C11H8N4O4S2 — CID 2729847

IUPAC5-[3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=CC=Cc1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H8N4O4S2/c16-6-4(7(17)13-10(20)12-6)2-1-3-5-8(18)14-11(21)15-9(5)19/h1-3H,(H2,12,13,16,17,20)(H3,14,15,18,19,21)
InChIKeyHRWTWBCVBXYDIL-UHFFFAOYSA-N
MW324.34 g/mol
LogP-0.39
Rot. Bonds2

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

5-[3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2729847) has the molecular formula C11H8N4O4S2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 5-[3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2729847
Molecular FormulaC11H8N4O4S2
Molecular Weight324.34 g/mol
Exact Mass324.00
IUPAC Name5-[3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=CC=Cc1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H8N4O4S2/c16-6-4(7(17)13-10(20)12-6)2-1-3-5-8(18)14-11(21)15-9(5)19/h1-3H,(H2,12,13,16,17,20)(H3,14,15,18,19,21)
InChIKeyHRWTWBCVBXYDIL-UHFFFAOYSA-N
XLogP-0.39
TPSA127.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 5-0.39
H-Bond Donors ≤ 55
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2729847) is 5-[3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=CC=Cc1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-[3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HRWTWBCVBXYDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O4S2/c16-6-4(7(17)13-10(20)12-6)2-1-3-5-8(18)14-11(21)15-9(5)19/h1-3H,(H2,12,13,16,17,20)(H3,14,15,18,19,21).
What are the key properties of 5-[3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 324.34 g/mol, XLogP of -0.39, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2729847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).