N-(3-methoxypropyl)-3-(trifluoromethyl)piperidine-1-carbothioamide

C11H19F3N2OS — CID 113218456

IUPACN-(3-methoxypropyl)-3-(trifluoromethyl)piperidine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2OS/c1-17-7-3-5-15-10(18)16-6-2-4-9(8-16)11(12,13)14/h9H,2-8H2,1H3,(H,15,18)
InChIKeyLRPLWLMCTOVINW-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.17
Rot. Bonds4

About N-(3-methoxypropyl)-3-(trifluoromethyl)piperidine-1-carbothioamide

N-(3-methoxypropyl)-3-(trifluoromethyl)piperidine-1-carbothioamide (PubChem CID 113218456) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3-(trifluoromethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-3-(trifluoromethyl)piperidine-1-carbothioamide
PubChem CID113218456
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC NameN-(3-methoxypropyl)-3-(trifluoromethyl)piperidine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2OS/c1-17-7-3-5-15-10(18)16-6-2-4-9(8-16)11(12,13)14/h9H,2-8H2,1H3,(H,15,18)
InChIKeyLRPLWLMCTOVINW-UHFFFAOYSA-N
XLogP2.17
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-3-(trifluoromethyl)piperidine-1-carbothioamide?
The IUPAC name of N-(3-methoxypropyl)-3-(trifluoromethyl)piperidine-1-carbothioamide (CID 113218456) is N-(3-methoxypropyl)-3-(trifluoromethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(3-methoxypropyl)-3-(trifluoromethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(3-methoxypropyl)-3-(trifluoromethyl)piperidine-1-carbothioamide is COCCCNC(=S)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-(3-methoxypropyl)-3-(trifluoromethyl)piperidine-1-carbothioamide?
The InChIKey is LRPLWLMCTOVINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c1-17-7-3-5-15-10(18)16-6-2-4-9(8-16)11(12,13)14/h9H,2-8H2,1H3,(H,15,18).
What are the key properties of N-(3-methoxypropyl)-3-(trifluoromethyl)piperidine-1-carbothioamide?
N-(3-methoxypropyl)-3-(trifluoromethyl)piperidine-1-carbothioamide has a molecular weight of 284.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-3-(trifluoromethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 113218456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).