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'}

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Related Compounds

methyl 5-oxo-1,2-dihydropyrazole-3-carboxylate
CID 6957297
methyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetate
CID 7063826
methyl 4-propan-2-ylidene-5,6-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate
CID 66873958
6-(113C)methyl-2-sulfanylidene-(4,5,6-13C3)1H-pyrimidin-4-one
CID 169443936
methyl 4-fluoro-5-methyl-1H-pyrrole-2-carboxylate
CID 176600119
methyl 2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxylate
CID 137201096
6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 4653428
methyl 5,6-dimethyl-1H-indole-2-carboxylate
CID 10867407
trimethylstannyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 16709849
methyl 5,6-dihydroxy-1H-indole-2-carboxylate
CID 22162548
methyl 4-bromo-5-[(3-bromo-5-methoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carboxylate
CID 10651857
methyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517663

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).