4-benzyl-N-(4-methoxyphenyl)piperidine-1-carbothioamide

C20H24N2OS — CID 8624377

IUPAC4-benzyl-N-(4-methoxyphenyl)piperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2OS/c1-23-19-9-7-18(8-10-19)21-20(24)22-13-11-17(12-14-22)15-16-5-3-2-4-6-16/h2-10,17H,11-15H2,1H3,(H,21,24)
InChIKeyWLIVKEFFSHOFOQ-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.35
Rot. Bonds4

About 4-benzyl-N-(4-methoxyphenyl)piperidine-1-carbothioamide

4-benzyl-N-(4-methoxyphenyl)piperidine-1-carbothioamide (PubChem CID 8624377) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 4-benzyl-N-(4-methoxyphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-(4-methoxyphenyl)piperidine-1-carbothioamide
PubChem CID8624377
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name4-benzyl-N-(4-methoxyphenyl)piperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2OS/c1-23-19-9-7-18(8-10-19)21-20(24)22-13-11-17(12-14-22)15-16-5-3-2-4-6-16/h2-10,17H,11-15H2,1H3,(H,21,24)
InChIKeyWLIVKEFFSHOFOQ-UHFFFAOYSA-N
XLogP4.35
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
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 4-benzyl-N-(4-methoxyphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-(4-methoxyphenyl)piperidine-1-carbothioamide (CID 8624377) is 4-benzyl-N-(4-methoxyphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-(4-methoxyphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-(4-methoxyphenyl)piperidine-1-carbothioamide is COc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-benzyl-N-(4-methoxyphenyl)piperidine-1-carbothioamide?
The InChIKey is WLIVKEFFSHOFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-23-19-9-7-18(8-10-19)21-20(24)22-13-11-17(12-14-22)15-16-5-3-2-4-6-16/h2-10,17H,11-15H2,1H3,(H,21,24).
What are the key properties of 4-benzyl-N-(4-methoxyphenyl)piperidine-1-carbothioamide?
4-benzyl-N-(4-methoxyphenyl)piperidine-1-carbothioamide has a molecular weight of 340.49 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(4-methoxyphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 8624377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).