4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide

C12H22N2OS — CID 19653856

IUPAC4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
SMILESCC1CCN(C(=S)NCC2CCCO2)CC1
InChIInChI=1S/C12H22N2OS/c1-10-4-6-14(7-5-10)12(16)13-9-11-3-2-8-15-11/h10-11H,2-9H2,1H3,(H,13,16)
InChIKeySAZNHVLYRVFRCW-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.77
Rot. Bonds2

About 4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide

4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide (PubChem CID 19653856) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
PubChem CID19653856
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
SMILESCC1CCN(C(=S)NCC2CCCO2)CC1
InChIInChI=1S/C12H22N2OS/c1-10-4-6-14(7-5-10)12(16)13-9-11-3-2-8-15-11/h10-11H,2-9H2,1H3,(H,13,16)
InChIKeySAZNHVLYRVFRCW-UHFFFAOYSA-N
XLogP1.77
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
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 4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide?
The IUPAC name of 4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide (CID 19653856) is 4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide is CC1CCN(C(=S)NCC2CCCO2)CC1.
What is the InChIKey of 4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide?
The InChIKey is SAZNHVLYRVFRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-10-4-6-14(7-5-10)12(16)13-9-11-3-2-8-15-11/h10-11H,2-9H2,1H3,(H,13,16).
What are the key properties of 4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide?
4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide has a molecular weight of 242.39 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 19653856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).