methyl 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate

C6H6N2O3S — CID 3825232

IUPACmethyl 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C6H6N2O3S/c1-11-5(10)3-2-4(9)8-6(12)7-3/h2H,1H3,(H2,7,8,9,12)
InChIKeyOQZGKDPAOBQSGZ-UHFFFAOYSA-N
MW186.19 g/mol
LogP0.22
Rot. Bonds1

About methyl 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate

methyl 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate (PubChem CID 3825232) has the molecular formula C6H6N2O3S and a molecular weight of 186.19 g/mol. Its IUPAC name is methyl 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate
PubChem CID3825232
Molecular FormulaC6H6N2O3S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC Namemethyl 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C6H6N2O3S/c1-11-5(10)3-2-4(9)8-6(12)7-3/h2H,1H3,(H2,7,8,9,12)
InChIKeyOQZGKDPAOBQSGZ-UHFFFAOYSA-N
XLogP0.22
TPSA74.95 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 ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate 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 methyl 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate (CID 3825232) is methyl 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate is COC(=O)c1cc(=O)[nH]c(=S)[nH]1.
What is the InChIKey of methyl 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate?
The InChIKey is OQZGKDPAOBQSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3S/c1-11-5(10)3-2-4(9)8-6(12)7-3/h2H,1H3,(H2,7,8,9,12).
What are the key properties of methyl 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate?
methyl 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate has a molecular weight of 186.19 g/mol, XLogP of 0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 3825232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).