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

C15H23N3O3S2 — CID 3976202

IUPACN-[3-(dimethylsulfamoyl)phenyl]-2-(hydroxymethyl)piperidine-1-carbothioamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)N2CCCCC2CO)c1
InChIInChI=1S/C15H23N3O3S2/c1-17(2)23(20,21)14-8-5-6-12(10-14)16-15(22)18-9-4-3-7-13(18)11-19/h5-6,8,10,13,19H,3-4,7,9,11H2,1-2H3,(H,16,22)
InChIKeyXNWZEHUHMFFWNC-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.48
Rot. Bonds4

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

N-[3-(dimethylsulfamoyl)phenyl]-2-(hydroxymethyl)piperidine-1-carbothioamide (PubChem CID 3976202) has the molecular formula C15H23N3O3S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)phenyl]-2-(hydroxymethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)phenyl]-2-(hydroxymethyl)piperidine-1-carbothioamide
PubChem CID3976202
Molecular FormulaC15H23N3O3S2
Molecular Weight357.50 g/mol
Exact Mass357.12
IUPAC NameN-[3-(dimethylsulfamoyl)phenyl]-2-(hydroxymethyl)piperidine-1-carbothioamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)N2CCCCC2CO)c1
InChIInChI=1S/C15H23N3O3S2/c1-17(2)23(20,21)14-8-5-6-12(10-14)16-15(22)18-9-4-3-7-13(18)11-19/h5-6,8,10,13,19H,3-4,7,9,11H2,1-2H3,(H,16,22)
InChIKeyXNWZEHUHMFFWNC-UHFFFAOYSA-N
XLogP1.48
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(Dimethylsulfamoyl)-2-methylphenyl]-1-ethyl-1-(2-hydroxyethyl)thiourea
CID 3964071
N,N-dimethyl-N'-[4-(piperidinosulfonyl)phenyl]thiourea
CID 2731113
4-hydroxy-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
CID 943362
2-(hydroxymethyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 3383643
3-[3-(Dimethylsulfamoyl)phenyl]-1-phenyl-1-propan-2-ylthiourea
CID 3510249
1-(3-Butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 3531117
N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperidine-1-carbothioamide
CID 4197461
1-Cyclohexyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4831884
1,1-Bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 5156184
2,6-dimethyl-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide
CID 2957128
1-(2-Cyanoethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2488321
N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperazine-1-carbothioamide
CID 3438091

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-2-(hydroxymethyl)piperidine-1-carbothioamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-2-(hydroxymethyl)piperidine-1-carbothioamide (CID 3976202) is N-[3-(dimethylsulfamoyl)phenyl]-2-(hydroxymethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)phenyl]-2-(hydroxymethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)phenyl]-2-(hydroxymethyl)piperidine-1-carbothioamide is CN(C)S(=O)(=O)c1cccc(NC(=S)N2CCCCC2CO)c1.
What is the InChIKey of N-[3-(dimethylsulfamoyl)phenyl]-2-(hydroxymethyl)piperidine-1-carbothioamide?
The InChIKey is XNWZEHUHMFFWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S2/c1-17(2)23(20,21)14-8-5-6-12(10-14)16-15(22)18-9-4-3-7-13(18)11-19/h5-6,8,10,13,19H,3-4,7,9,11H2,1-2H3,(H,16,22).
What are the key properties of N-[3-(dimethylsulfamoyl)phenyl]-2-(hydroxymethyl)piperidine-1-carbothioamide?
N-[3-(dimethylsulfamoyl)phenyl]-2-(hydroxymethyl)piperidine-1-carbothioamide has a molecular weight of 357.50 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)phenyl]-2-(hydroxymethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3976202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).