2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide

C13H20N2O2S2 — CID 79196538

IUPAC2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide
SMILESCCC(C)CNS(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C13H20N2O2S2/c1-3-10(2)9-15-19(16,17)12-6-4-11(5-7-12)8-13(14)18/h4-7,10,15H,3,8-9H2,1-2H3,(H2,14,18)
InChIKeyFBAFIJMABDCXCQ-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.84
Rot. Bonds7

About 2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide

2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide (PubChem CID 79196538) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide
PubChem CID79196538
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide
SMILESCCC(C)CNS(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C13H20N2O2S2/c1-3-10(2)9-15-19(16,17)12-6-4-11(5-7-12)8-13(14)18/h4-7,10,15H,3,8-9H2,1-2H3,(H2,14,18)
InChIKeyFBAFIJMABDCXCQ-UHFFFAOYSA-N
XLogP1.84
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.84
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]acetic acid
CID 62694334
2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide
CID 79186045
4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide
CID 62694206
2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide
CID 79185811
2-[4-(benzylsulfamoyl)phenyl]ethanethioamide
CID 79185403
3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide
CID 79184838
2-[4-(2-sulfamoylethylsulfamoyl)phenyl]ethanethioamide
CID 79185181
2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide
CID 79185920
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581
2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide
CID 79184823
N-(2-hydroxypropyl)-4-propylbenzenesulfonamide
CID 3391675
2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide
CID 113485518

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide?
The IUPAC name of 2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide (CID 79196538) is 2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide?
The canonical SMILES for 2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide is CCC(C)CNS(=O)(=O)c1ccc(CC(N)=S)cc1.
What is the InChIKey of 2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide?
The InChIKey is FBAFIJMABDCXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-3-10(2)9-15-19(16,17)12-6-4-11(5-7-12)8-13(14)18/h4-7,10,15H,3,8-9H2,1-2H3,(H2,14,18).
What are the key properties of 2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide?
2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide has a molecular weight of 300.45 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide is sourced from PubChem (CID 79196538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).