2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide

C15H22N2O2S2 — CID 104967500

IUPAC2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C15H22N2O2S2/c1-11-4-3-5-12(2)17(11)21(18,19)14-8-6-13(7-9-14)10-15(16)20/h6-9,11-12H,3-5,10H2,1-2H3,(H2,16,20)/t11-,12+
InChIKeyXZQCSMHLGDYVRQ-TXEJJXNPSA-N
MW326.49 g/mol
LogP2.47
Rot. Bonds4

About 2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide

2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide (PubChem CID 104967500) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide
PubChem CID104967500
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C15H22N2O2S2/c1-11-4-3-5-12(2)17(11)21(18,19)14-8-6-13(7-9-14)10-15(16)20/h6-9,11-12H,3-5,10H2,1-2H3,(H2,16,20)/t11-,12+
InChIKeyXZQCSMHLGDYVRQ-TXEJJXNPSA-N
XLogP2.47
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 ≤ 52.47
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]ethanol
CID 104969055
2-[4-(2,5-dimethylpiperidin-1-yl)sulfonylphenyl]ethanethioamide
CID 79203709
4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
CID 2920428
2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide
CID 79186250
1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 3127957
(2R,6S)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 726586
4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
CID 106920409
2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide
CID 79185925
2-[4-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]ethanethioamide
CID 79203713
(2R,6R)-1-(4-iodophenyl)sulfonyl-2,6-dimethylpiperidine
CID 1235136
2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide
CID 79184815
ethyl 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 1460101

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide?
The IUPAC name of 2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide (CID 104967500) is 2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide.
What is the SMILES notation for 2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide?
The canonical SMILES for 2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide is C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(CC(N)=S)cc1.
What is the InChIKey of 2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide?
The InChIKey is XZQCSMHLGDYVRQ-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-11-4-3-5-12(2)17(11)21(18,19)14-8-6-13(7-9-14)10-15(16)20/h6-9,11-12H,3-5,10H2,1-2H3,(H2,16,20)/t11-,12+.
What are the key properties of 2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide?
2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide has a molecular weight of 326.49 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide is sourced from PubChem (CID 104967500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).