N-[4-(diethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide

C29H35N3O3S2 — CID 70681546

IUPACN-[4-(diethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H35N3O3S2/c1-3-32(4-2)37(34,35)27-17-15-26(16-18-27)30-28(36)31-21-19-25(20-22-31)29(33,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25,33H,3-4,19-22H2,1-2H3,(H,30,36)
InChIKeyZLROCKQSJNOGMM-UHFFFAOYSA-N
MW537.75 g/mol
LogP5.06
Rot. Bonds8

About N-[4-(diethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide

N-[4-(diethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (PubChem CID 70681546) has the molecular formula C29H35N3O3S2 and a molecular weight of 537.75 g/mol. Its IUPAC name is N-[4-(diethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(diethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
PubChem CID70681546
Molecular FormulaC29H35N3O3S2
Molecular Weight537.75 g/mol
Exact Mass537.21
IUPAC NameN-[4-(diethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H35N3O3S2/c1-3-32(4-2)37(34,35)27-17-15-26(16-18-27)30-28(36)31-21-19-25(20-22-31)29(33,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25,33H,3-4,19-22H2,1-2H3,(H,30,36)
InChIKeyZLROCKQSJNOGMM-UHFFFAOYSA-N
XLogP5.06
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(diethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (CID 70681546) is N-[4-(diethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-[4-(diethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for N-[4-(diethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is CCN(CC)S(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-(diethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The InChIKey is ZLROCKQSJNOGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S2/c1-3-32(4-2)37(34,35)27-17-15-26(16-18-27)30-28(36)31-21-19-25(20-22-31)29(33,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25,33H,3-4,19-22H2,1-2H3,(H,30,36).
What are the key properties of N-[4-(diethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
N-[4-(diethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide has a molecular weight of 537.75 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 70681546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).