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

C13H16N4O2S2 — CID 79203528

IUPAC2-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]phenyl]ethanethioamide
SMILESCn1nccc1CNS(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C13H16N4O2S2/c1-17-11(6-7-15-17)9-16-21(18,19)12-4-2-10(3-5-12)8-13(14)20/h2-7,16H,8-9H2,1H3,(H2,14,20)
InChIKeyBPTVMINFKXWZEI-UHFFFAOYSA-N
MW324.43 g/mol
LogP0.73
Rot. Bonds6

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

2-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]phenyl]ethanethioamide (PubChem CID 79203528) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]phenyl]ethanethioamide
PubChem CID79203528
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name2-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]phenyl]ethanethioamide
SMILESCn1nccc1CNS(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C13H16N4O2S2/c1-17-11(6-7-15-17)9-16-21(18,19)12-4-2-10(3-5-12)8-13(14)20/h2-7,16H,8-9H2,1H3,(H2,14,20)
InChIKeyBPTVMINFKXWZEI-UHFFFAOYSA-N
XLogP0.73
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 50.73
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-[(2-methylpyrazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 63303204
2-[4-(benzylsulfamoyl)phenyl]ethanethioamide
CID 79185403
4-(3-hydroxyprop-1-ynyl)-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 63303726
3-[(2-methylpyrazol-3-yl)methylsulfamoyl]pyridine-2-carbothioamide
CID 106597314
4-amino-3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82844185
2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide
CID 79185811
N-[(2-methylpyrazol-3-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 47372067
2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide
CID 79196538
2-[4-(2-sulfamoylethylsulfamoyl)phenyl]ethanethioamide
CID 79185181
3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide
CID 79184838
2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide
CID 79185565
2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide
CID 79185810

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]phenyl]ethanethioamide?
The IUPAC name of 2-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]phenyl]ethanethioamide (CID 79203528) is 2-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]phenyl]ethanethioamide?
The canonical SMILES for 2-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]phenyl]ethanethioamide is Cn1nccc1CNS(=O)(=O)c1ccc(CC(N)=S)cc1.
What is the InChIKey of 2-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]phenyl]ethanethioamide?
The InChIKey is BPTVMINFKXWZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-17-11(6-7-15-17)9-16-21(18,19)12-4-2-10(3-5-12)8-13(14)20/h2-7,16H,8-9H2,1H3,(H2,14,20).
What are the key properties of 2-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]phenyl]ethanethioamide?
2-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]phenyl]ethanethioamide has a molecular weight of 324.43 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]phenyl]ethanethioamide is sourced from PubChem (CID 79203528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).