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

C14H21N3O2S2 — CID 79185810

IUPAC2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide
SMILESCN1CCC(CNS(=O)(=O)c2ccc(CC(N)=S)cc2)C1
InChIInChI=1S/C14H21N3O2S2/c1-17-7-6-12(10-17)9-16-21(18,19)13-4-2-11(3-5-13)8-14(15)20/h2-5,12,16H,6-10H2,1H3,(H2,15,20)
InChIKeyGKUCGEIUVSNXOC-UHFFFAOYSA-N
MW327.48 g/mol
LogP0.75
Rot. Bonds6

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

2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide (PubChem CID 79185810) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide
PubChem CID79185810
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide
SMILESCN1CCC(CNS(=O)(=O)c2ccc(CC(N)=S)cc2)C1
InChIInChI=1S/C14H21N3O2S2/c1-17-7-6-12(10-17)9-16-21(18,19)13-4-2-11(3-5-13)8-14(15)20/h2-5,12,16H,6-10H2,1H3,(H2,15,20)
InChIKeyGKUCGEIUVSNXOC-UHFFFAOYSA-N
XLogP0.75
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 50.75
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

2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide
CID 79184823
2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide
CID 79186151
4-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60854923
4-ethyl-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887425
3-amino-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 54927593
2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide
CID 79184815
2-[4-(oxan-2-ylmethylsulfamoyl)phenyl]ethanethioamide
CID 79186393
3-amino-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60857223
4-tert-butyl-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887423
2-[4-(benzylsulfamoyl)phenyl]ethanethioamide
CID 79185403
2-methyl-N-[4-[(1-methylpiperidin-4-yl)methylsulfamoyl]phenyl]propanamide
CID 16887477
3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 61000146

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide?
The IUPAC name of 2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide (CID 79185810) is 2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide?
The canonical SMILES for 2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide is CN1CCC(CNS(=O)(=O)c2ccc(CC(N)=S)cc2)C1.
What is the InChIKey of 2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide?
The InChIKey is GKUCGEIUVSNXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-17-7-6-12(10-17)9-16-21(18,19)13-4-2-11(3-5-13)8-14(15)20/h2-5,12,16H,6-10H2,1H3,(H2,15,20).
What are the key properties of 2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide?
2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide has a molecular weight of 327.48 g/mol, XLogP of 0.75, 6 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)methylsulfamoyl]phenyl]ethanethioamide is sourced from PubChem (CID 79185810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).