ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamothioylsulfamoyl]-1-methylpyrazole-4-carboxylate

C14H18N6O6S2 — CID 14152126

IUPACethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamothioylsulfamoyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=S)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C14H18N6O6S2/c1-5-26-12(21)8-7-15-20(2)11(8)28(22,23)19-14(27)18-13-16-9(24-3)6-10(17-13)25-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,27)
InChIKeySTYWXPSQLMGKAJ-UHFFFAOYSA-N
MW430.47 g/mol
LogP0.08
Rot. Bonds7

About ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamothioylsulfamoyl]-1-methylpyrazole-4-carboxylate

ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamothioylsulfamoyl]-1-methylpyrazole-4-carboxylate (PubChem CID 14152126) has the molecular formula C14H18N6O6S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamothioylsulfamoyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamothioylsulfamoyl]-1-methylpyrazole-4-carboxylate
PubChem CID14152126
Molecular FormulaC14H18N6O6S2
Molecular Weight430.47 g/mol
Exact Mass430.07
IUPAC Nameethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamothioylsulfamoyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=S)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C14H18N6O6S2/c1-5-26-12(21)8-7-15-20(2)11(8)28(22,23)19-14(27)18-13-16-9(24-3)6-10(17-13)25-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,27)
InChIKeySTYWXPSQLMGKAJ-UHFFFAOYSA-N
XLogP0.08
TPSA146.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamothioylsulfamoyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamothioylsulfamoyl]-1-methylpyrazole-4-carboxylate (CID 14152126) is ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamothioylsulfamoyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamothioylsulfamoyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamothioylsulfamoyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=S)Nc1nc(OC)cc(OC)n1.
What is the InChIKey of ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamothioylsulfamoyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is STYWXPSQLMGKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O6S2/c1-5-26-12(21)8-7-15-20(2)11(8)28(22,23)19-14(27)18-13-16-9(24-3)6-10(17-13)25-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,27).
What are the key properties of ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamothioylsulfamoyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamothioylsulfamoyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 430.47 g/mol, XLogP of 0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamothioylsulfamoyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 14152126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).