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

C12H22N2OS — CID 899606

IUPAC(3S)-N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESOC[C@H]1CCCN(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)/t10-/m0/s1
InChIKeyVPAOOLPZHXPVFJ-JTQLQIEISA-N
MW242.39 g/mol
LogP1.51
Rot. Bonds2

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

(3S)-N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide (PubChem CID 899606) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is (3S)-N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name(3S)-N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide
PubChem CID899606
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name(3S)-N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESOC[C@H]1CCCN(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)/t10-/m0/s1
InChIKeyVPAOOLPZHXPVFJ-JTQLQIEISA-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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Related Compounds

3-(hydroxymethyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide
CID 2958982
N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 2945357
N-ethyl-4-(2-hydroxyethyl)piperidine-1-carbothioamide
CID 57850772
4-(2-hydroxyethyl)-N-methylpiperidine-1-carbothioamide
CID 59581122
(3R)-N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 899605
(3R)-3-(hydroxymethyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide
CID 1846107
(3S)-3-(hydroxymethyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide
CID 1846110
(3R)-N-cyclopropyl-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 1853515
(3S)-N-cyclopropyl-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 1853516
N-cyclopropyl-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 4888703
N-tert-butyl-4-(2-hydroxyethyl)piperidine-1-carbothioamide
CID 71501539
N-butyl-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 75849502

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide?
The IUPAC name of (3S)-N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide (CID 899606) is (3S)-N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide.
What is the SMILES notation for (3S)-N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide?
The canonical SMILES for (3S)-N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide is OC[C@H]1CCCN(C(=S)NC2CCCC2)C1.
What is the InChIKey of (3S)-N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide?
The InChIKey is VPAOOLPZHXPVFJ-JTQLQIEISA-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)/t10-/m0/s1.
What are the key properties of (3S)-N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide?
(3S)-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 (3S)-N-cyclopentyl-3-(hydroxymethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 899606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).