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

C13H24N2OS — CID 75849503

IUPACN-cyclohexyl-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESOCC1CCCN(C(=S)NC2CCCCC2)C1
InChIInChI=1S/C13H24N2OS/c16-10-11-5-4-8-15(9-11)13(17)14-12-6-2-1-3-7-12/h11-12,16H,1-10H2,(H,14,17)
InChIKeyKBAYSHRWKYANRA-UHFFFAOYSA-N
MW256.41 g/mol
LogP1.90
Rot. Bonds2

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

N-cyclohexyl-3-(hydroxymethyl)piperidine-1-carbothioamide (PubChem CID 75849503) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is N-cyclohexyl-3-(hydroxymethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-3-(hydroxymethyl)piperidine-1-carbothioamide
PubChem CID75849503
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC NameN-cyclohexyl-3-(hydroxymethyl)piperidine-1-carbothioamide
SMILESOCC1CCCN(C(=S)NC2CCCCC2)C1
InChIInChI=1S/C13H24N2OS/c16-10-11-5-4-8-15(9-11)13(17)14-12-6-2-1-3-7-12/h11-12,16H,1-10H2,(H,14,17)
InChIKeyKBAYSHRWKYANRA-UHFFFAOYSA-N
XLogP1.90
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 51.90
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-cyclohexyl-3-(hydroxymethyl)piperidine-1-carbothioamide?
The IUPAC name of N-cyclohexyl-3-(hydroxymethyl)piperidine-1-carbothioamide (CID 75849503) is N-cyclohexyl-3-(hydroxymethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-3-(hydroxymethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-3-(hydroxymethyl)piperidine-1-carbothioamide is OCC1CCCN(C(=S)NC2CCCCC2)C1.
What is the InChIKey of N-cyclohexyl-3-(hydroxymethyl)piperidine-1-carbothioamide?
The InChIKey is KBAYSHRWKYANRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c16-10-11-5-4-8-15(9-11)13(17)14-12-6-2-1-3-7-12/h11-12,16H,1-10H2,(H,14,17).
What are the key properties of N-cyclohexyl-3-(hydroxymethyl)piperidine-1-carbothioamide?
N-cyclohexyl-3-(hydroxymethyl)piperidine-1-carbothioamide has a molecular weight of 256.41 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-(hydroxymethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 75849503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).