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

C27H31N3O3S2 — CID 70687925

IUPACN-[4-(ethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESCCNS(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H31N3O3S2/c1-2-28-35(32,33)25-15-13-24(14-16-25)29-26(34)30-19-17-23(18-20-30)27(31,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23,28,31H,2,17-20H2,1H3,(H,29,34)
InChIKeyVOTVLGDFNBDQEQ-UHFFFAOYSA-N
MW509.70 g/mol
LogP4.33
Rot. Bonds7

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

N-[4-(ethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (PubChem CID 70687925) has the molecular formula C27H31N3O3S2 and a molecular weight of 509.70 g/mol. Its IUPAC name is N-[4-(ethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(ethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
PubChem CID70687925
Molecular FormulaC27H31N3O3S2
Molecular Weight509.70 g/mol
Exact Mass509.18
IUPAC NameN-[4-(ethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESCCNS(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H31N3O3S2/c1-2-28-35(32,33)25-15-13-24(14-16-25)29-26(34)30-19-17-23(18-20-30)27(31,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23,28,31H,2,17-20H2,1H3,(H,29,34)
InChIKeyVOTVLGDFNBDQEQ-UHFFFAOYSA-N
XLogP4.33
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.70
LogP ≤ 54.33
H-Bond Donors ≤ 53
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-(ethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The IUPAC name of N-[4-(ethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (CID 70687925) is N-[4-(ethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-[4-(ethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for N-[4-(ethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is CCNS(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-(ethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The InChIKey is VOTVLGDFNBDQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S2/c1-2-28-35(32,33)25-15-13-24(14-16-25)29-26(34)30-19-17-23(18-20-30)27(31,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23,28,31H,2,17-20H2,1H3,(H,29,34).
What are the key properties of N-[4-(ethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
N-[4-(ethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide has a molecular weight of 509.70 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(ethylsulfamoyl)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 70687925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).