4-benzyl-N-propan-2-ylpiperidine-1-carbothioamide

C16H24N2S — CID 715267

IUPAC4-benzyl-N-propan-2-ylpiperidine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C16H24N2S/c1-13(2)17-16(19)18-10-8-15(9-11-18)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,17,19)
InChIKeyLCQYECZIKDKZRM-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.22
Rot. Bonds3

About 4-benzyl-N-propan-2-ylpiperidine-1-carbothioamide

4-benzyl-N-propan-2-ylpiperidine-1-carbothioamide (PubChem CID 715267) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 4-benzyl-N-propan-2-ylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-propan-2-ylpiperidine-1-carbothioamide
PubChem CID715267
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name4-benzyl-N-propan-2-ylpiperidine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C16H24N2S/c1-13(2)17-16(19)18-10-8-15(9-11-18)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,17,19)
InChIKeyLCQYECZIKDKZRM-UHFFFAOYSA-N
XLogP3.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-propan-2-ylpiperidine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-propan-2-ylpiperidine-1-carbothioamide (CID 715267) is 4-benzyl-N-propan-2-ylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-propan-2-ylpiperidine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-propan-2-ylpiperidine-1-carbothioamide is CC(C)NC(=S)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-propan-2-ylpiperidine-1-carbothioamide?
The InChIKey is LCQYECZIKDKZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-13(2)17-16(19)18-10-8-15(9-11-18)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,17,19).
What are the key properties of 4-benzyl-N-propan-2-ylpiperidine-1-carbothioamide?
4-benzyl-N-propan-2-ylpiperidine-1-carbothioamide has a molecular weight of 276.45 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-propan-2-ylpiperidine-1-carbothioamide is sourced from PubChem (CID 715267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).