2-(hydroxymethyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide

C17H25N3O4S2 — CID 3383643

IUPAC2-(hydroxymethyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide
SMILESO=S(=O)(c1ccc(NC(=S)N2CCCCC2CO)cc1)N1CCOCC1
InChIInChI=1S/C17H25N3O4S2/c21-13-15-3-1-2-8-20(15)17(25)18-14-4-6-16(7-5-14)26(22,23)19-9-11-24-12-10-19/h4-7,15,21H,1-3,8-13H2,(H,18,25)
InChIKeyHKEIATWXDWETFW-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.25
Rot. Bonds4

About 2-(hydroxymethyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide

2-(hydroxymethyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide (PubChem CID 3383643) has the molecular formula C17H25N3O4S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide
PubChem CID3383643
Molecular FormulaC17H25N3O4S2
Molecular Weight399.54 g/mol
Exact Mass399.13
IUPAC Name2-(hydroxymethyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide
SMILESO=S(=O)(c1ccc(NC(=S)N2CCCCC2CO)cc1)N1CCOCC1
InChIInChI=1S/C17H25N3O4S2/c21-13-15-3-1-2-8-20(15)17(25)18-14-4-6-16(7-5-14)26(22,23)19-9-11-24-12-10-19/h4-7,15,21H,1-3,8-13H2,(H,18,25)
InChIKeyHKEIATWXDWETFW-UHFFFAOYSA-N
XLogP1.25
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
CID 943362
1-(3-Butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 3531117
1-(2-Methoxyethyl)-3-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)thiourea
CID 4639272
1,1-Bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 5156184
1-(2-Morpholin-4-ylethyl)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]thiourea
CID 44401689
2,6-dimethyl-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide
CID 2957128
N-(4-piperidin-1-ylsulfonylphenyl)morpholine-4-carbothioamide
CID 2803141
1-(2-Cyanoethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2488321
N-[3-(dimethylsulfamoyl)phenyl]-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 3976202
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide
CID 974385
N-[4-(4-morpholinylsulfonyl)phenyl]-N'-phenylthiourea
CID 1011325
4-(2-fluorophenyl)-N-[4-(4-morpholinylsulfonyl)phenyl]-1-piperazinecarbothioamide
CID 1250527

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 2-(hydroxymethyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide (CID 3383643) is 2-(hydroxymethyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 2-(hydroxymethyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 2-(hydroxymethyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide is O=S(=O)(c1ccc(NC(=S)N2CCCCC2CO)cc1)N1CCOCC1.
What is the InChIKey of 2-(hydroxymethyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide?
The InChIKey is HKEIATWXDWETFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S2/c21-13-15-3-1-2-8-20(15)17(25)18-14-4-6-16(7-5-14)26(22,23)19-9-11-24-12-10-19/h4-7,15,21H,1-3,8-13H2,(H,18,25).
What are the key properties of 2-(hydroxymethyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide?
2-(hydroxymethyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide has a molecular weight of 399.54 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3383643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).