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

C13H21F3N2S — CID 115570991

IUPACN-cyclohexyl-3-(trifluoromethyl)piperidine-1-carbothioamide
SMILESFC(F)(F)C1CCCN(C(=S)NC2CCCCC2)C1
InChIInChI=1S/C13H21F3N2S/c14-13(15,16)10-5-4-8-18(9-10)12(19)17-11-6-2-1-3-7-11/h10-11H,1-9H2,(H,17,19)
InChIKeyCHLRWKJRUIUTNI-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.47
Rot. Bonds1

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

N-cyclohexyl-3-(trifluoromethyl)piperidine-1-carbothioamide (PubChem CID 115570991) has the molecular formula C13H21F3N2S and a molecular weight of 294.39 g/mol. Its IUPAC name is N-cyclohexyl-3-(trifluoromethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-3-(trifluoromethyl)piperidine-1-carbothioamide
PubChem CID115570991
Molecular FormulaC13H21F3N2S
Molecular Weight294.39 g/mol
Exact Mass294.14
IUPAC NameN-cyclohexyl-3-(trifluoromethyl)piperidine-1-carbothioamide
SMILESFC(F)(F)C1CCCN(C(=S)NC2CCCCC2)C1
InChIInChI=1S/C13H21F3N2S/c14-13(15,16)10-5-4-8-18(9-10)12(19)17-11-6-2-1-3-7-11/h10-11H,1-9H2,(H,17,19)
InChIKeyCHLRWKJRUIUTNI-UHFFFAOYSA-N
XLogP3.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.47
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

(3S)-N-cyclohexyl-3-hydroxypiperidine-1-carbothioamide
CID 8669560
(3R)-N-cyclopentyl-3-methylpiperidine-1-carbothioamide
CID 947302
N-propyl-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 115570995
N-cyclopropylazocane-1-carbothioamide
CID 115570256
N-cyclohexyl-3-azabicyclo[3.2.2]nonane-3-carbothioamide
CID 2797406
(3R,5S)-N-cyclohexyl-3,5-dimethylpiperidine-1-carbothioamide
CID 2457098
(3S,5S)-N-cyclohexyl-3,5-dimethylpiperidine-1-carbothioamide
CID 2457101
cyclopropyl-[(3R)-3-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]piperidin-1-yl]methanone
CID 97005184
(3S)-3-(trifluoromethyl)piperidine-1-carbonyl chloride
CID 165491183
2,2,2-trifluoro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 62733731
N-cyclopropyl-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 4888703
N-cyclohexyl-3-propylpyrrolidine-1-carbothioamide
CID 116510071

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-(trifluoromethyl)piperidine-1-carbothioamide?
The IUPAC name of N-cyclohexyl-3-(trifluoromethyl)piperidine-1-carbothioamide (CID 115570991) is N-cyclohexyl-3-(trifluoromethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-3-(trifluoromethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-3-(trifluoromethyl)piperidine-1-carbothioamide is FC(F)(F)C1CCCN(C(=S)NC2CCCCC2)C1.
What is the InChIKey of N-cyclohexyl-3-(trifluoromethyl)piperidine-1-carbothioamide?
The InChIKey is CHLRWKJRUIUTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2S/c14-13(15,16)10-5-4-8-18(9-10)12(19)17-11-6-2-1-3-7-11/h10-11H,1-9H2,(H,17,19).
What are the key properties of N-cyclohexyl-3-(trifluoromethyl)piperidine-1-carbothioamide?
N-cyclohexyl-3-(trifluoromethyl)piperidine-1-carbothioamide has a molecular weight of 294.39 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-(trifluoromethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 115570991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).