methyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate

C7H8N2O3S — CID 90220532

IUPACmethyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c[nH]c(=S)n(C)c1=O
InChIInChI=1S/C7H8N2O3S/c1-9-5(10)4(6(11)12-2)3-8-7(9)13/h3H,1-2H3,(H,8,13)
InChIKeyHHOKZSDSNQYRGR-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.23
Rot. Bonds1

About methyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate

methyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 90220532) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is methyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID90220532
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Namemethyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c[nH]c(=S)n(C)c1=O
InChIInChI=1S/C7H8N2O3S/c1-9-5(10)4(6(11)12-2)3-8-7(9)13/h3H,1-2H3,(H,8,13)
InChIKeyHHOKZSDSNQYRGR-UHFFFAOYSA-N
XLogP0.23
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-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 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 90220532) is methyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate is COC(=O)c1c[nH]c(=S)n(C)c1=O.
What is the InChIKey of methyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is HHOKZSDSNQYRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c1-9-5(10)4(6(11)12-2)3-8-7(9)13/h3H,1-2H3,(H,8,13).
What are the key properties of methyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate?
methyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 200.22 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90220532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).