5-(disulfanyl)-1-methylpyrimidine-2,4-dione

C5H6N2O2S2 — CID 123666794

IUPAC5-(disulfanyl)-1-methylpyrimidine-2,4-dione
SMILESCn1cc(SS)c(=O)[nH]c1=O
InChIInChI=1S/C5H6N2O2S2/c1-7-2-3(11-10)4(8)6-5(7)9/h2,10H,1H3,(H,6,8,9)
InChIKeyVMGOTOLKQXKNOM-UHFFFAOYSA-N
MW190.25 g/mol
LogP0.01
Rot. Bonds1

About 5-(disulfanyl)-1-methylpyrimidine-2,4-dione

5-(disulfanyl)-1-methylpyrimidine-2,4-dione (PubChem CID 123666794) has the molecular formula C5H6N2O2S2 and a molecular weight of 190.25 g/mol. Its IUPAC name is 5-(disulfanyl)-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(disulfanyl)-1-methylpyrimidine-2,4-dione
PubChem CID123666794
Molecular FormulaC5H6N2O2S2
Molecular Weight190.25 g/mol
Exact Mass189.99
IUPAC Name5-(disulfanyl)-1-methylpyrimidine-2,4-dione
SMILESCn1cc(SS)c(=O)[nH]c1=O
InChIInChI=1S/C5H6N2O2S2/c1-7-2-3(11-10)4(8)6-5(7)9/h2,10H,1H3,(H,6,8,9)
InChIKeyVMGOTOLKQXKNOM-UHFFFAOYSA-N
XLogP0.01
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(disulfanyl)-1-methylpyrimidine-2,4-dione?
The IUPAC name of 5-(disulfanyl)-1-methylpyrimidine-2,4-dione (CID 123666794) is 5-(disulfanyl)-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(disulfanyl)-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-(disulfanyl)-1-methylpyrimidine-2,4-dione is Cn1cc(SS)c(=O)[nH]c1=O.
What is the InChIKey of 5-(disulfanyl)-1-methylpyrimidine-2,4-dione?
The InChIKey is VMGOTOLKQXKNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S2/c1-7-2-3(11-10)4(8)6-5(7)9/h2,10H,1H3,(H,6,8,9).
What are the key properties of 5-(disulfanyl)-1-methylpyrimidine-2,4-dione?
5-(disulfanyl)-1-methylpyrimidine-2,4-dione has a molecular weight of 190.25 g/mol, XLogP of 0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(disulfanyl)-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 123666794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).