3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid

C6H6N2O3S — CID 19063379

IUPAC3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
SMILESCn1c(=S)[nH]cc(C(=O)O)c1=O
InChIInChI=1S/C6H6N2O3S/c1-8-4(9)3(5(10)11)2-7-6(8)12/h2H,1H3,(H,7,12)(H,10,11)
InChIKeyIIWBZOJOGBLJAE-UHFFFAOYSA-N
MW186.19 g/mol
LogP0.14
Rot. Bonds1

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

3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid (PubChem CID 19063379) has the molecular formula C6H6N2O3S and a molecular weight of 186.19 g/mol. Its IUPAC name is 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
PubChem CID19063379
Molecular FormulaC6H6N2O3S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC Name3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
SMILESCn1c(=S)[nH]cc(C(=O)O)c1=O
InChIInChI=1S/C6H6N2O3S/c1-8-4(9)3(5(10)11)2-7-6(8)12/h2H,1H3,(H,7,12)(H,10,11)
InChIKeyIIWBZOJOGBLJAE-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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Related Compounds

1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinecarboxylic acid
CID 90301
2-Thiouracil-5-carboxylic acid
CID 3002041
3-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 253771
Methyl 4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 10559445
2-Thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic
CID 129772823
1-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 19696230
2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid--water (1/1)
CID 21116606
methyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 90220532
1-(2-Carboxyethyl)-2-thiothymine
CID 129721631
5-Carboxyuracil N,N-dimethylacetamide monosolvate
CID 139062269
4-Oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid dimethylformamide monosolvate
CID 139062270
4-Oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid dimethyl sulfoxide monosolvate
CID 139062271

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid (CID 19063379) is 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid is Cn1c(=S)[nH]cc(C(=O)O)c1=O.
What is the InChIKey of 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The InChIKey is IIWBZOJOGBLJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3S/c1-8-4(9)3(5(10)11)2-7-6(8)12/h2H,1H3,(H,7,12)(H,10,11).
What are the key properties of 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-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 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 19063379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).