2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide

C13H18N2O2S2 — CID 79186250

IUPAC2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide
SMILESNC(=S)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C13H18N2O2S2/c14-13(18)10-11-4-6-12(7-5-11)19(16,17)15-8-2-1-3-9-15/h4-7H,1-3,8-10H2,(H2,14,18)
InChIKeyAPSDVVPOGPCEHS-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.69
Rot. Bonds4

About 2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide

2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide (PubChem CID 79186250) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide.

Molecular Properties

Compound Name2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide
PubChem CID79186250
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide
SMILESNC(=S)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C13H18N2O2S2/c14-13(18)10-11-4-6-12(7-5-11)19(16,17)15-8-2-1-3-9-15/h4-7H,1-3,8-10H2,(H2,14,18)
InChIKeyAPSDVVPOGPCEHS-UHFFFAOYSA-N
XLogP1.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.69
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-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide
CID 79184815
1-[4-[3-(4-piperidin-1-ylsulfonylphenyl)propyl]phenyl]sulfonylpiperidine
CID 124779418
2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide
CID 79185925
2-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanethioamide
CID 104967500
2-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]phenyl]acetic acid
CID 45473270
N-[(2R,4S)-4-hydroxypentan-2-yl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 97350505
2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanamine;hydrochloride
CID 53229799
N-(2-aminophenyl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 119422117
N-[1-(aminomethyl)cyclopentyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 119565800
2-[4-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]ethanethioamide
CID 79203713
2-(4-hydroxyphenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 78806095
sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 23692705

Frequently Asked Questions

What is the IUPAC name of 2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide?
The IUPAC name of 2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide (CID 79186250) is 2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide.
What is the SMILES notation for 2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide?
The canonical SMILES for 2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide is NC(=S)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide?
The InChIKey is APSDVVPOGPCEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c14-13(18)10-11-4-6-12(7-5-11)19(16,17)15-8-2-1-3-9-15/h4-7H,1-3,8-10H2,(H2,14,18).
What are the key properties of 2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide?
2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide has a molecular weight of 298.43 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide is sourced from PubChem (CID 79186250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).