N-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide

C15H23N3O2S2 — CID 17255662

IUPACN-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide
SMILESCCNS(=O)(=O)c1ccc(NC(=S)N2CCCC(C)C2)cc1
InChIInChI=1S/C15H23N3O2S2/c1-3-16-22(19,20)14-8-6-13(7-9-14)17-15(21)18-10-4-5-12(2)11-18/h6-9,12,16H,3-5,10-11H2,1-2H3,(H,17,21)
InChIKeyZKTTVQBZHPXSJA-UHFFFAOYSA-N
MW341.50 g/mol
LogP2.41
Rot. Bonds4

About N-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide

N-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide (PubChem CID 17255662) has the molecular formula C15H23N3O2S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide
PubChem CID17255662
Molecular FormulaC15H23N3O2S2
Molecular Weight341.50 g/mol
Exact Mass341.12
IUPAC NameN-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide
SMILESCCNS(=O)(=O)c1ccc(NC(=S)N2CCCC(C)C2)cc1
InChIInChI=1S/C15H23N3O2S2/c1-3-16-22(19,20)14-8-6-13(7-9-14)17-15(21)18-10-4-5-12(2)11-18/h6-9,12,16H,3-5,10-11H2,1-2H3,(H,17,21)
InChIKeyZKTTVQBZHPXSJA-UHFFFAOYSA-N
XLogP2.41
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[4-(ethylsulfamoyl)phenyl]-2-methylpiperidine-1-carbothioamide
CID 27518485
N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide
CID 2946484
(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
CID 785499
(3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide
CID 2545018
ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 1289838
N-ethyl-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 46798331
1-cyclopropyl-3-[4-(ethylsulfamoyl)phenyl]thiourea
CID 19680552
(2S)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 27520493
4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
CID 3261166
(3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27520918
(3R,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27520917
4-tert-butyl-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 112995708

Frequently Asked Questions

What is the IUPAC name of N-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide?
The IUPAC name of N-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide (CID 17255662) is N-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide.
What is the SMILES notation for N-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide?
The canonical SMILES for N-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide is CCNS(=O)(=O)c1ccc(NC(=S)N2CCCC(C)C2)cc1.
What is the InChIKey of N-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide?
The InChIKey is ZKTTVQBZHPXSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S2/c1-3-16-22(19,20)14-8-6-13(7-9-14)17-15(21)18-10-4-5-12(2)11-18/h6-9,12,16H,3-5,10-11H2,1-2H3,(H,17,21).
What are the key properties of N-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide?
N-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide has a molecular weight of 341.50 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 17255662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).