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

C13H19N3O2S2 — CID 79186151

IUPAC2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide
SMILESCN1CCC(NS(=O)(=O)c2ccc(CC(N)=S)cc2)C1
InChIInChI=1S/C13H19N3O2S2/c1-16-7-6-11(9-16)15-20(17,18)12-4-2-10(3-5-12)8-13(14)19/h2-5,11,15H,6-9H2,1H3,(H2,14,19)
InChIKeyPCAXEJXDIOXTDJ-UHFFFAOYSA-N
MW313.45 g/mol
LogP0.50
Rot. Bonds5

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

2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide (PubChem CID 79186151) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide
PubChem CID79186151
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide
SMILESCN1CCC(NS(=O)(=O)c2ccc(CC(N)=S)cc2)C1
InChIInChI=1S/C13H19N3O2S2/c1-16-7-6-11(9-16)15-20(17,18)12-4-2-10(3-5-12)8-13(14)19/h2-5,11,15H,6-9H2,1H3,(H2,14,19)
InChIKeyPCAXEJXDIOXTDJ-UHFFFAOYSA-N
XLogP0.50
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949736
2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide
CID 79185810
4-(aminomethyl)-N-(1-methylpiperidin-3-yl)benzenesulfonamide
CID 61222384
4-(1-hydroxyethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 61465004
4-(methanesulfonamido)-N-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide
CID 166308941
4-[1-(methylamino)ethyl]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 61465032
2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide
CID 82728260
4-[2-(methylamino)ethoxy]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 106052280
2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide
CID 79184823
3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide
CID 82845629
4-fluoro-3-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 106052530
2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide
CID 79184815

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide?
The IUPAC name of 2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide (CID 79186151) is 2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide?
The canonical SMILES for 2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide is CN1CCC(NS(=O)(=O)c2ccc(CC(N)=S)cc2)C1.
What is the InChIKey of 2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide?
The InChIKey is PCAXEJXDIOXTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-16-7-6-11(9-16)15-20(17,18)12-4-2-10(3-5-12)8-13(14)19/h2-5,11,15H,6-9H2,1H3,(H2,14,19).
What are the key properties of 2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide?
2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide has a molecular weight of 313.45 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide is sourced from PubChem (CID 79186151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).