N-benzyl-3-(hydroxymethyl)piperidine-1-carbothioamide

C14H20N2OS — CID 3985296

IUPACN-benzyl-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESOCC1CCCN(C(=S)NCc2ccccc2)C1
InChIInChI=1S/C14H20N2OS/c17-11-13-7-4-8-16(10-13)14(18)15-9-12-5-2-1-3-6-12/h1-3,5-6,13,17H,4,7-11H2,(H,15,18)
InChIKeyJXTAJQWESOLPLD-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.77
Rot. Bonds3

About N-benzyl-3-(hydroxymethyl)piperidine-1-carbothioamide

N-benzyl-3-(hydroxymethyl)piperidine-1-carbothioamide (PubChem CID 3985296) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is N-benzyl-3-(hydroxymethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-3-(hydroxymethyl)piperidine-1-carbothioamide
PubChem CID3985296
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC NameN-benzyl-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESOCC1CCCN(C(=S)NCc2ccccc2)C1
InChIInChI=1S/C14H20N2OS/c17-11-13-7-4-8-16(10-13)14(18)15-9-12-5-2-1-3-6-12/h1-3,5-6,13,17H,4,7-11H2,(H,15,18)
InChIKeyJXTAJQWESOLPLD-UHFFFAOYSA-N
XLogP1.77
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.77
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-benzyl-3-(hydroxymethyl)piperidine-1-carbothioamide?
The IUPAC name of N-benzyl-3-(hydroxymethyl)piperidine-1-carbothioamide (CID 3985296) is N-benzyl-3-(hydroxymethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-benzyl-3-(hydroxymethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-benzyl-3-(hydroxymethyl)piperidine-1-carbothioamide is OCC1CCCN(C(=S)NCc2ccccc2)C1.
What is the InChIKey of N-benzyl-3-(hydroxymethyl)piperidine-1-carbothioamide?
The InChIKey is JXTAJQWESOLPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c17-11-13-7-4-8-16(10-13)14(18)15-9-12-5-2-1-3-6-12/h1-3,5-6,13,17H,4,7-11H2,(H,15,18).
What are the key properties of N-benzyl-3-(hydroxymethyl)piperidine-1-carbothioamide?
N-benzyl-3-(hydroxymethyl)piperidine-1-carbothioamide has a molecular weight of 264.39 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(hydroxymethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3985296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).