N-[3-(dimethylsulfamoyl)phenyl]-2-ethylpiperidine-1-carbothioamide

C16H25N3O2S2 — CID 5031650

IUPACN-[3-(dimethylsulfamoyl)phenyl]-2-ethylpiperidine-1-carbothioamide
SMILESCCC1CCCCN1C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C16H25N3O2S2/c1-4-14-9-5-6-11-19(14)16(22)17-13-8-7-10-15(12-13)23(20,21)18(2)3/h7-8,10,12,14H,4-6,9,11H2,1-3H3,(H,17,22)
InChIKeyWAYFYBMDKKEKJE-UHFFFAOYSA-N
MW355.53 g/mol
LogP2.90
Rot. Bonds4

About N-[3-(dimethylsulfamoyl)phenyl]-2-ethylpiperidine-1-carbothioamide

N-[3-(dimethylsulfamoyl)phenyl]-2-ethylpiperidine-1-carbothioamide (PubChem CID 5031650) has the molecular formula C16H25N3O2S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)phenyl]-2-ethylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)phenyl]-2-ethylpiperidine-1-carbothioamide
PubChem CID5031650
Molecular FormulaC16H25N3O2S2
Molecular Weight355.53 g/mol
Exact Mass355.14
IUPAC NameN-[3-(dimethylsulfamoyl)phenyl]-2-ethylpiperidine-1-carbothioamide
SMILESCCC1CCCCN1C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C16H25N3O2S2/c1-4-14-9-5-6-11-19(14)16(22)17-13-8-7-10-15(12-13)23(20,21)18(2)3/h7-8,10,12,14H,4-6,9,11H2,1-3H3,(H,17,22)
InChIKeyWAYFYBMDKKEKJE-UHFFFAOYSA-N
XLogP2.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-(dimethylsulfamoyl)phenyl]-2-ethylpiperidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-2-ethylpiperidine-1-carbothioamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-2-ethylpiperidine-1-carbothioamide (CID 5031650) is N-[3-(dimethylsulfamoyl)phenyl]-2-ethylpiperidine-1-carbothioamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)phenyl]-2-ethylpiperidine-1-carbothioamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)phenyl]-2-ethylpiperidine-1-carbothioamide is CCC1CCCCN1C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of N-[3-(dimethylsulfamoyl)phenyl]-2-ethylpiperidine-1-carbothioamide?
The InChIKey is WAYFYBMDKKEKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S2/c1-4-14-9-5-6-11-19(14)16(22)17-13-8-7-10-15(12-13)23(20,21)18(2)3/h7-8,10,12,14H,4-6,9,11H2,1-3H3,(H,17,22).
What are the key properties of N-[3-(dimethylsulfamoyl)phenyl]-2-ethylpiperidine-1-carbothioamide?
N-[3-(dimethylsulfamoyl)phenyl]-2-ethylpiperidine-1-carbothioamide has a molecular weight of 355.53 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)phenyl]-2-ethylpiperidine-1-carbothioamide is sourced from PubChem (CID 5031650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).