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

C12H22N2OS — CID 2945357

IUPACN-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESOCC1CCCN(C(=S)NC2CCCC2)C1
InChIInChI=1S/C12H22N2OS/c15-9-10-4-3-7-14(8-10)12(16)13-11-5-1-2-6-11/h10-11,15H,1-9H2,(H,13,16)
InChIKeyVPAOOLPZHXPVFJ-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.51
Rot. Bonds2

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

N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide (PubChem CID 2945357) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide
PubChem CID2945357
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC NameN-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESOCC1CCCN(C(=S)NC2CCCC2)C1
InChIInChI=1S/C12H22N2OS/c15-9-10-4-3-7-14(8-10)12(16)13-11-5-1-2-6-11/h10-11,15H,1-9H2,(H,13,16)
InChIKeyVPAOOLPZHXPVFJ-UHFFFAOYSA-N
XLogP1.51
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.51
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-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide?
The IUPAC name of N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide (CID 2945357) is N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide is OCC1CCCN(C(=S)NC2CCCC2)C1.
What is the InChIKey of N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide?
The InChIKey is VPAOOLPZHXPVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c15-9-10-4-3-7-14(8-10)12(16)13-11-5-1-2-6-11/h10-11,15H,1-9H2,(H,13,16).
What are the key properties of N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide?
N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide has a molecular weight of 242.39 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 2945357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).