4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide

C21H26N2O2S — CID 2212069

IUPAC4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C21H26N2O2S/c1-24-19-9-8-18(15-20(19)25-2)22-21(26)23-12-10-17(11-13-23)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3,(H,22,26)
InChIKeyJACSNWHNOWBYNL-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.36
Rot. Bonds5

About 4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide

4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide (PubChem CID 2212069) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide
PubChem CID2212069
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C21H26N2O2S/c1-24-19-9-8-18(15-20(19)25-2)22-21(26)23-12-10-17(11-13-23)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3,(H,22,26)
InChIKeyJACSNWHNOWBYNL-UHFFFAOYSA-N
XLogP4.36
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
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 4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide (CID 2212069) is 4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide is COc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of 4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide?
The InChIKey is JACSNWHNOWBYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-24-19-9-8-18(15-20(19)25-2)22-21(26)23-12-10-17(11-13-23)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3,(H,22,26).
What are the key properties of 4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide?
4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide has a molecular weight of 370.52 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 2212069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).