4-benzyl-N-(2-methylpropyl)piperidine-1-carbothioamide

C17H26N2S — CID 19654178

IUPAC4-benzyl-N-(2-methylpropyl)piperidine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C17H26N2S/c1-14(2)13-18-17(20)19-10-8-16(9-11-19)12-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,18,20)
InChIKeyTXTGJTDNZIVVAA-UHFFFAOYSA-N
MW290.48 g/mol
LogP3.47
Rot. Bonds4

About 4-benzyl-N-(2-methylpropyl)piperidine-1-carbothioamide

4-benzyl-N-(2-methylpropyl)piperidine-1-carbothioamide (PubChem CID 19654178) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 4-benzyl-N-(2-methylpropyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-(2-methylpropyl)piperidine-1-carbothioamide
PubChem CID19654178
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name4-benzyl-N-(2-methylpropyl)piperidine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C17H26N2S/c1-14(2)13-18-17(20)19-10-8-16(9-11-19)12-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,18,20)
InChIKeyTXTGJTDNZIVVAA-UHFFFAOYSA-N
XLogP3.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 53.47
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-(2-methylpropyl)piperidine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-(2-methylpropyl)piperidine-1-carbothioamide (CID 19654178) is 4-benzyl-N-(2-methylpropyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-(2-methylpropyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-(2-methylpropyl)piperidine-1-carbothioamide is CC(C)CNC(=S)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-(2-methylpropyl)piperidine-1-carbothioamide?
The InChIKey is TXTGJTDNZIVVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-14(2)13-18-17(20)19-10-8-16(9-11-19)12-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,18,20).
What are the key properties of 4-benzyl-N-(2-methylpropyl)piperidine-1-carbothioamide?
4-benzyl-N-(2-methylpropyl)piperidine-1-carbothioamide has a molecular weight of 290.48 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(2-methylpropyl)piperidine-1-carbothioamide is sourced from PubChem (CID 19654178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).