N,N-dimethylformamide;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid

C8H11N3O4S — CID 139062270

IUPACN,N-dimethylformamide;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
SMILESCN(C)C=O.O=C(O)c1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C5H4N2O3S.C3H7NO/c8-3-2(4(9)10)1-6-5(11)7-3;1-4(2)3-5/h1H,(H,9,10)(H2,6,7,8,11);3H,1-2H3
InChIKeyLLHYUCKKMLRYGC-UHFFFAOYSA-N
MW245.26 g/mol
LogP-0.16
Rot. Bonds2

About N,N-dimethylformamide;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid

N,N-dimethylformamide;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid (PubChem CID 139062270) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is N,N-dimethylformamide;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound NameN,N-dimethylformamide;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
PubChem CID139062270
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC NameN,N-dimethylformamide;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
SMILESCN(C)C=O.O=C(O)c1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C5H4N2O3S.C3H7NO/c8-3-2(4(9)10)1-6-5(11)7-3;1-4(2)3-5/h1H,(H,9,10)(H2,6,7,8,11);3H,1-2H3
InChIKeyLLHYUCKKMLRYGC-UHFFFAOYSA-N
XLogP-0.16
TPSA106.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Thiouracil-5-carboxylic acid
CID 3002041
3-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 253771
ethyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 3980156
methyl 3-methyl-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 90220532
5-Carboxyuracil N,N-dimethylformamide monosolvate
CID 139062267
5-Carboxyuracil N,N-dimethylacetamide monosolvate
CID 139062269
4-Oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid dimethyl sulfoxide monosolvate
CID 139062271
4-Oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 139062273
2,4-Dioxo-3-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 96453975
1-Methyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid
CID 19063374
3-Methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 19063379
1-Butyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 20540620

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylformamide;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of N,N-dimethylformamide;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid (CID 139062270) is N,N-dimethylformamide;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for N,N-dimethylformamide;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for N,N-dimethylformamide;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid is CN(C)C=O.O=C(O)c1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of N,N-dimethylformamide;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The InChIKey is LLHYUCKKMLRYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O3S.C3H7NO/c8-3-2(4(9)10)1-6-5(11)7-3;1-4(2)3-5/h1H,(H,9,10)(H2,6,7,8,11);3H,1-2H3.
What are the key properties of N,N-dimethylformamide;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
N,N-dimethylformamide;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid has a molecular weight of 245.26 g/mol, XLogP of -0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylformamide;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 139062270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).