2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide

C12H14N4O2S2 — CID 79185565

IUPAC2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide
SMILESCn1ccc(NS(=O)(=O)c2ccc(CC(N)=S)cc2)n1
InChIInChI=1S/C12H14N4O2S2/c1-16-7-6-12(14-16)15-20(17,18)10-4-2-9(3-5-10)8-11(13)19/h2-7H,8H2,1H3,(H2,13,19)(H,14,15)
InChIKeyJZCOZQSXXIKQEO-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.05
Rot. Bonds5

About 2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide

2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide (PubChem CID 79185565) has the molecular formula C12H14N4O2S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide
PubChem CID79185565
Molecular FormulaC12H14N4O2S2
Molecular Weight310.40 g/mol
Exact Mass310.06
IUPAC Name2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide
SMILESCn1ccc(NS(=O)(=O)c2ccc(CC(N)=S)cc2)n1
InChIInChI=1S/C12H14N4O2S2/c1-16-7-6-12(14-16)15-20(17,18)10-4-2-9(3-5-10)8-11(13)19/h2-7H,8H2,1H3,(H2,13,19)(H,14,15)
InChIKeyJZCOZQSXXIKQEO-UHFFFAOYSA-N
XLogP1.05
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.05
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

4-(ethylaminomethyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 60823882
4-(methylaminomethyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 54921777
2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide
CID 107588798
2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide
CID 60808191
2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide
CID 79185293
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethanethioamide
CID 62306143
2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide
CID 79186142
2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide
CID 79196538
2-[4-(1H-imidazol-2-ylsulfamoyl)phenyl]ethanethioamide
CID 79195804
2-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]phenyl]ethanethioamide
CID 79203528
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581
1-methyl-3-(sulfamoylamino)pyrazole
CID 112573559

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide?
The IUPAC name of 2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide (CID 79185565) is 2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide?
The canonical SMILES for 2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide is Cn1ccc(NS(=O)(=O)c2ccc(CC(N)=S)cc2)n1.
What is the InChIKey of 2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide?
The InChIKey is JZCOZQSXXIKQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S2/c1-16-7-6-12(14-16)15-20(17,18)10-4-2-9(3-5-10)8-11(13)19/h2-7H,8H2,1H3,(H2,13,19)(H,14,15).
What are the key properties of 2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide?
2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide has a molecular weight of 310.40 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide is sourced from PubChem (CID 79185565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).