2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide

C12H12N4O2S2 — CID 107588798

IUPAC2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(S(=O)(=O)Nc2cncnc2)cc1
InChIInChI=1S/C12H12N4O2S2/c13-12(19)5-9-1-3-11(4-2-9)20(17,18)16-10-6-14-8-15-7-10/h1-4,6-8,16H,5H2,(H2,13,19)
InChIKeyJADKPDYXFFOVSL-UHFFFAOYSA-N
MW308.39 g/mol
LogP1.11
Rot. Bonds5

About 2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide

2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide (PubChem CID 107588798) has the molecular formula C12H12N4O2S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide
PubChem CID107588798
Molecular FormulaC12H12N4O2S2
Molecular Weight308.39 g/mol
Exact Mass308.04
IUPAC Name2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(S(=O)(=O)Nc2cncnc2)cc1
InChIInChI=1S/C12H12N4O2S2/c13-12(19)5-9-1-3-11(4-2-9)20(17,18)16-10-6-14-8-15-7-10/h1-4,6-8,16H,5H2,(H2,13,19)
InChIKeyJADKPDYXFFOVSL-UHFFFAOYSA-N
XLogP1.11
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide
CID 79185293
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethanethioamide
CID 62306143
4-(3-aminopropyl)-N-pyrimidin-5-ylbenzenesulfonamide
CID 106088618
2-[4-[(3-iodophenyl)sulfamoyl]phenyl]ethanethioamide
CID 79185295
2-[4-(1H-imidazol-2-ylsulfamoyl)phenyl]ethanethioamide
CID 79195804
4-[3-(methylamino)propyl]-N-pyrimidin-5-ylbenzenesulfonamide
CID 106088550
2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide
CID 79185565
4-acetyl-N-pyrimidin-5-ylbenzenesulfonamide
CID 104856664
2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide
CID 79186142
4-(1-aminoethyl)-N-pyrimidin-5-ylbenzenesulfonamide
CID 107588980
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581
3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide
CID 79184838

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide?
The IUPAC name of 2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide (CID 107588798) is 2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide?
The canonical SMILES for 2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide is NC(=S)Cc1ccc(S(=O)(=O)Nc2cncnc2)cc1.
What is the InChIKey of 2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide?
The InChIKey is JADKPDYXFFOVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S2/c13-12(19)5-9-1-3-11(4-2-9)20(17,18)16-10-6-14-8-15-7-10/h1-4,6-8,16H,5H2,(H2,13,19).
What are the key properties of 2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide?
2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide has a molecular weight of 308.39 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide is sourced from PubChem (CID 107588798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).