2-[4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanethioamide

C15H22N2O2S2 — CID 79203709

IUPAC2-[4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanethioamide
SMILESCC1CCC(C)N(S(=O)(=O)c2ccc(CC(N)=S)cc2)C1
InChIInChI=1S/C15H22N2O2S2/c1-11-3-4-12(2)17(10-11)21(18,19)14-7-5-13(6-8-14)9-15(16)20/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,16,20)
InChIKeyNCYGGJNTOWSIRB-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.32
Rot. Bonds4

About 2-[4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanethioamide

2-[4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanethioamide (PubChem CID 79203709) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanethioamide
PubChem CID79203709
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name2-[4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanethioamide
SMILESCC1CCC(C)N(S(=O)(=O)c2ccc(CC(N)=S)cc2)C1
InChIInChI=1S/C15H22N2O2S2/c1-11-3-4-12(2)17(10-11)21(18,19)14-7-5-13(6-8-14)9-15(16)20/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,16,20)
InChIKeyNCYGGJNTOWSIRB-UHFFFAOYSA-N
XLogP2.32
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide
CID 104967500
2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide
CID 79185925
2-[4-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]ethanethioamide
CID 79203713
2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide
CID 79184815
2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide
CID 79186250
2-[4-(2,5-dimethylmorpholin-4-yl)sulfonylphenyl]acetic acid
CID 43544549
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581
2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide
CID 79185810
1-[2-chloro-4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 107091546
[4-(2,5-dimethylpiperidin-1-yl)sulfonyl-3-fluorophenyl]methanol
CID 79187737
2-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide
CID 82179234
2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide
CID 79186151

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanethioamide?
The IUPAC name of 2-[4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanethioamide (CID 79203709) is 2-[4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanethioamide.
What is the SMILES notation for 2-[4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanethioamide?
The canonical SMILES for 2-[4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanethioamide is CC1CCC(C)N(S(=O)(=O)c2ccc(CC(N)=S)cc2)C1.
What is the InChIKey of 2-[4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanethioamide?
The InChIKey is NCYGGJNTOWSIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-11-3-4-12(2)17(10-11)21(18,19)14-7-5-13(6-8-14)9-15(16)20/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,16,20).
What are the key properties of 2-[4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanethioamide?
2-[4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanethioamide has a molecular weight of 326.49 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanethioamide is sourced from PubChem (CID 79203709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).