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

C25H25ClN2OS — CID 1261254

IUPACN-(4-chlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESOC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H25ClN2OS/c26-22-11-13-23(14-12-22)27-24(30)28-17-15-21(16-18-28)25(29,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,21,29H,15-18H2,(H,27,30)
InChIKeyINFWJWCGXBZJEV-UHFFFAOYSA-N
MW437.01 g/mol
LogP5.68
Rot. Bonds4

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

N-(4-chlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (PubChem CID 1261254) has the molecular formula C25H25ClN2OS and a molecular weight of 437.01 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
PubChem CID1261254
Molecular FormulaC25H25ClN2OS
Molecular Weight437.01 g/mol
Exact Mass436.14
IUPAC NameN-(4-chlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
SMILESOC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H25ClN2OS/c26-22-11-13-23(14-12-22)27-24(30)28-17-15-21(16-18-28)25(29,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,21,29H,15-18H2,(H,27,30)
InChIKeyINFWJWCGXBZJEV-UHFFFAOYSA-N
XLogP5.68
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.01
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-chlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide (CID 1261254) is N-(4-chlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
The InChIKey is INFWJWCGXBZJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2OS/c26-22-11-13-23(14-12-22)27-24(30)28-17-15-21(16-18-28)25(29,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,21,29H,15-18H2,(H,27,30).
What are the key properties of N-(4-chlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide?
N-(4-chlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide has a molecular weight of 437.01 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 1261254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).