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

C27H30N2O2S — CID 2936384

IUPACN-(4-ethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N2O2S/c1-2-31-25-15-13-24(14-16-25)28-26(32)29-19-17-23(18-20-29)27(30,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23,30H,2,17-20H2,1H3,(H,28,32)
InChIKeyPMEQBGAGFZDWQX-UHFFFAOYSA-N
MW446.62 g/mol
LogP5.43
Rot. Bonds6

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

N-(4-ethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (PubChem CID 2936384) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
PubChem CID2936384
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC NameN-(4-ethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N2O2S/c1-2-31-25-15-13-24(14-16-25)28-26(32)29-19-17-23(18-20-29)27(30,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23,30H,2,17-20H2,1H3,(H,28,32)
InChIKeyPMEQBGAGFZDWQX-UHFFFAOYSA-N
XLogP5.43
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (CID 2936384) is N-(4-ethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is CCOc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The InChIKey is PMEQBGAGFZDWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-2-31-25-15-13-24(14-16-25)28-26(32)29-19-17-23(18-20-29)27(30,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23,30H,2,17-20H2,1H3,(H,28,32).
What are the key properties of N-(4-ethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
N-(4-ethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide has a molecular weight of 446.62 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 2936384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).