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

C9H15F3N2S — CID 115570990

IUPACN-ethyl-3-(trifluoromethyl)piperidine-1-carbothioamide
SMILESCCNC(=S)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C9H15F3N2S/c1-2-13-8(15)14-5-3-4-7(6-14)9(10,11)12/h7H,2-6H2,1H3,(H,13,15)
InChIKeyVPAFRQNEWOQMHG-UHFFFAOYSA-N
MW240.29 g/mol
LogP2.16
Rot. Bonds1

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

N-ethyl-3-(trifluoromethyl)piperidine-1-carbothioamide (PubChem CID 115570990) has the molecular formula C9H15F3N2S and a molecular weight of 240.29 g/mol. Its IUPAC name is N-ethyl-3-(trifluoromethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-3-(trifluoromethyl)piperidine-1-carbothioamide
PubChem CID115570990
Molecular FormulaC9H15F3N2S
Molecular Weight240.29 g/mol
Exact Mass240.09
IUPAC NameN-ethyl-3-(trifluoromethyl)piperidine-1-carbothioamide
SMILESCCNC(=S)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C9H15F3N2S/c1-2-13-8(15)14-5-3-4-7(6-14)9(10,11)12/h7H,2-6H2,1H3,(H,13,15)
InChIKeyVPAFRQNEWOQMHG-UHFFFAOYSA-N
XLogP2.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2,2-trifluoroethyl)piperidine-1-carbothioamide
CID 85906689
1-(4,4-difluoro-3-methylpiperidin-1-yl)-N-methylmethanamine
CID 155450433
N-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]methanamine
CID 171074116
3-(Trifluoromethyl)piperidine-1-carbothioamide
CID 65534261
N-butyl-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 113218455
N-(3-methoxypropyl)-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 113218456
N-butyl-4-(trifluoromethyl)piperidine-1-carbothioamide
CID 113245367
N-cyclopentyl-4-(trifluoromethyl)piperidine-1-carbothioamide
CID 113529326
N-methyl-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 115570989
N-cyclohexyl-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 115570991
N-propan-2-yl-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 115570993
N-propyl-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 115570995

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(trifluoromethyl)piperidine-1-carbothioamide?
The IUPAC name of N-ethyl-3-(trifluoromethyl)piperidine-1-carbothioamide (CID 115570990) is N-ethyl-3-(trifluoromethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-ethyl-3-(trifluoromethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-ethyl-3-(trifluoromethyl)piperidine-1-carbothioamide is CCNC(=S)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-ethyl-3-(trifluoromethyl)piperidine-1-carbothioamide?
The InChIKey is VPAFRQNEWOQMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2S/c1-2-13-8(15)14-5-3-4-7(6-14)9(10,11)12/h7H,2-6H2,1H3,(H,13,15).
What are the key properties of N-ethyl-3-(trifluoromethyl)piperidine-1-carbothioamide?
N-ethyl-3-(trifluoromethyl)piperidine-1-carbothioamide has a molecular weight of 240.29 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(trifluoromethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 115570990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).