N-[4-(dimethylsulfamoyl)phenyl]-4-(hydroxy-phenyl-thiophen-3-ylmethyl)piperidine-1-carbothioamide

C25H29N3O3S3 — CID 70681552

IUPACN-[4-(dimethylsulfamoyl)phenyl]-4-(hydroxy-phenyl-thiophen-3-ylmethyl)piperidine-1-carbothioamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccsc3)CC2)cc1
InChIInChI=1S/C25H29N3O3S3/c1-27(2)34(30,31)23-10-8-22(9-11-23)26-24(32)28-15-12-20(13-16-28)25(29,21-14-17-33-18-21)19-6-4-3-5-7-19/h3-11,14,17-18,20,29H,12-13,15-16H2,1-2H3,(H,26,32)
InChIKeyIRGLNTSKPWWNRU-UHFFFAOYSA-N
MW515.73 g/mol
LogP4.34
Rot. Bonds6

About N-[4-(dimethylsulfamoyl)phenyl]-4-(hydroxy-phenyl-thiophen-3-ylmethyl)piperidine-1-carbothioamide

N-[4-(dimethylsulfamoyl)phenyl]-4-(hydroxy-phenyl-thiophen-3-ylmethyl)piperidine-1-carbothioamide (PubChem CID 70681552) has the molecular formula C25H29N3O3S3 and a molecular weight of 515.73 g/mol. Its IUPAC name is N-[4-(dimethylsulfamoyl)phenyl]-4-(hydroxy-phenyl-thiophen-3-ylmethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(dimethylsulfamoyl)phenyl]-4-(hydroxy-phenyl-thiophen-3-ylmethyl)piperidine-1-carbothioamide
PubChem CID70681552
Molecular FormulaC25H29N3O3S3
Molecular Weight515.73 g/mol
Exact Mass515.14
IUPAC NameN-[4-(dimethylsulfamoyl)phenyl]-4-(hydroxy-phenyl-thiophen-3-ylmethyl)piperidine-1-carbothioamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccsc3)CC2)cc1
InChIInChI=1S/C25H29N3O3S3/c1-27(2)34(30,31)23-10-8-22(9-11-23)26-24(32)28-15-12-20(13-16-28)25(29,21-14-17-33-18-21)19-6-4-3-5-7-19/h3-11,14,17-18,20,29H,12-13,15-16H2,1-2H3,(H,26,32)
InChIKeyIRGLNTSKPWWNRU-UHFFFAOYSA-N
XLogP4.34
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.73
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-4-(hydroxy-phenyl-thiophen-3-ylmethyl)piperidine-1-carbothioamide?
The IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-4-(hydroxy-phenyl-thiophen-3-ylmethyl)piperidine-1-carbothioamide (CID 70681552) is N-[4-(dimethylsulfamoyl)phenyl]-4-(hydroxy-phenyl-thiophen-3-ylmethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-[4-(dimethylsulfamoyl)phenyl]-4-(hydroxy-phenyl-thiophen-3-ylmethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-[4-(dimethylsulfamoyl)phenyl]-4-(hydroxy-phenyl-thiophen-3-ylmethyl)piperidine-1-carbothioamide is CN(C)S(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccsc3)CC2)cc1.
What is the InChIKey of N-[4-(dimethylsulfamoyl)phenyl]-4-(hydroxy-phenyl-thiophen-3-ylmethyl)piperidine-1-carbothioamide?
The InChIKey is IRGLNTSKPWWNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S3/c1-27(2)34(30,31)23-10-8-22(9-11-23)26-24(32)28-15-12-20(13-16-28)25(29,21-14-17-33-18-21)19-6-4-3-5-7-19/h3-11,14,17-18,20,29H,12-13,15-16H2,1-2H3,(H,26,32).
What are the key properties of N-[4-(dimethylsulfamoyl)phenyl]-4-(hydroxy-phenyl-thiophen-3-ylmethyl)piperidine-1-carbothioamide?
N-[4-(dimethylsulfamoyl)phenyl]-4-(hydroxy-phenyl-thiophen-3-ylmethyl)piperidine-1-carbothioamide has a molecular weight of 515.73 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylsulfamoyl)phenyl]-4-(hydroxy-phenyl-thiophen-3-ylmethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 70681552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).