1-methyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid

C6H6N2O3S — CID 19063374

IUPAC1-methyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)[nH]c1=S
InChIInChI=1S/C6H6N2O3S/c1-8-2-3(5(10)11)4(9)7-6(8)12/h2H,1H3,(H,10,11)(H,7,9,12)
InChIKeyPCLFXQAUIGHVST-UHFFFAOYSA-N
MW186.19 g/mol
LogP0.14
Rot. Bonds1

About 1-methyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid

1-methyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid (PubChem CID 19063374) has the molecular formula C6H6N2O3S and a molecular weight of 186.19 g/mol. Its IUPAC name is 1-methyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid
PubChem CID19063374
Molecular FormulaC6H6N2O3S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC Name1-methyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)[nH]c1=S
InChIInChI=1S/C6H6N2O3S/c1-8-2-3(5(10)11)4(9)7-6(8)12/h2H,1H3,(H,10,11)(H,7,9,12)
InChIKeyPCLFXQAUIGHVST-UHFFFAOYSA-N
XLogP0.14
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid?
The IUPAC name of 1-methyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid (CID 19063374) is 1-methyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid is Cn1cc(C(=O)O)c(=O)[nH]c1=S.
What is the InChIKey of 1-methyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid?
The InChIKey is PCLFXQAUIGHVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3S/c1-8-2-3(5(10)11)4(9)7-6(8)12/h2H,1H3,(H,10,11)(H,7,9,12).
What are the key properties of 1-methyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid?
1-methyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid has a molecular weight of 186.19 g/mol, XLogP of 0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid is sourced from PubChem (CID 19063374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).