2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide

C14H22N2O2S2 — CID 79186045

IUPAC2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide
SMILESCCC(C)C(C)NS(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C14H22N2O2S2/c1-4-10(2)11(3)16-20(17,18)13-7-5-12(6-8-13)9-14(15)19/h5-8,10-11,16H,4,9H2,1-3H3,(H2,15,19)
InChIKeyRVIUPTVZGGXZLJ-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.23
Rot. Bonds7

About 2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide

2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide (PubChem CID 79186045) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide
PubChem CID79186045
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide
SMILESCCC(C)C(C)NS(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C14H22N2O2S2/c1-4-10(2)11(3)16-20(17,18)13-7-5-12(6-8-13)9-14(15)19/h5-8,10-11,16H,4,9H2,1-3H3,(H2,15,19)
InChIKeyRVIUPTVZGGXZLJ-UHFFFAOYSA-N
XLogP2.23
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide
CID 79196538
4-hydroxy-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 54955559
4-chloro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 87610028
4-acetyl-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61395312
2-[4-(1-thiophen-3-ylethylsulfamoyl)phenyl]ethanethioamide
CID 79203391
2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide
CID 113485518
2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide
CID 79185920
4-[(cyclopropylamino)methyl]-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61464027
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581
3-[(4-propylphenyl)sulfonylamino]butanethioamide
CID 62093347
4-(aminomethyl)-N-(3-ethylpentan-2-yl)benzenesulfonamide
CID 55262110
2-(4-carbamothioylphenyl)-N-(3-methylpentan-2-yl)acetamide
CID 63590173

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide?
The IUPAC name of 2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide (CID 79186045) is 2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide?
The canonical SMILES for 2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide is CCC(C)C(C)NS(=O)(=O)c1ccc(CC(N)=S)cc1.
What is the InChIKey of 2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide?
The InChIKey is RVIUPTVZGGXZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-4-10(2)11(3)16-20(17,18)13-7-5-12(6-8-13)9-14(15)19/h5-8,10-11,16H,4,9H2,1-3H3,(H2,15,19).
What are the key properties of 2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide?
2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide has a molecular weight of 314.48 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide is sourced from PubChem (CID 79186045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).