N-butyl-4-(trifluoromethyl)piperidine-1-carbothioamide

C11H19F3N2S — CID 113245367

IUPACN-butyl-4-(trifluoromethyl)piperidine-1-carbothioamide
SMILESCCCCNC(=S)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2S/c1-2-3-6-15-10(17)16-7-4-9(5-8-16)11(12,13)14/h9H,2-8H2,1H3,(H,15,17)
InChIKeyGMGCFBMIHYZPPT-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.94
Rot. Bonds3

About N-butyl-4-(trifluoromethyl)piperidine-1-carbothioamide

N-butyl-4-(trifluoromethyl)piperidine-1-carbothioamide (PubChem CID 113245367) has the molecular formula C11H19F3N2S and a molecular weight of 268.35 g/mol. Its IUPAC name is N-butyl-4-(trifluoromethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-4-(trifluoromethyl)piperidine-1-carbothioamide
PubChem CID113245367
Molecular FormulaC11H19F3N2S
Molecular Weight268.35 g/mol
Exact Mass268.12
IUPAC NameN-butyl-4-(trifluoromethyl)piperidine-1-carbothioamide
SMILESCCCCNC(=S)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2S/c1-2-3-6-15-10(17)16-7-4-9(5-8-16)11(12,13)14/h9H,2-8H2,1H3,(H,15,17)
InChIKeyGMGCFBMIHYZPPT-UHFFFAOYSA-N
XLogP2.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-butyl-4-(trifluoromethyl)piperidine-1-carbothioamide?
The IUPAC name of N-butyl-4-(trifluoromethyl)piperidine-1-carbothioamide (CID 113245367) is N-butyl-4-(trifluoromethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-butyl-4-(trifluoromethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-butyl-4-(trifluoromethyl)piperidine-1-carbothioamide is CCCCNC(=S)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-butyl-4-(trifluoromethyl)piperidine-1-carbothioamide?
The InChIKey is GMGCFBMIHYZPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2S/c1-2-3-6-15-10(17)16-7-4-9(5-8-16)11(12,13)14/h9H,2-8H2,1H3,(H,15,17).
What are the key properties of N-butyl-4-(trifluoromethyl)piperidine-1-carbothioamide?
N-butyl-4-(trifluoromethyl)piperidine-1-carbothioamide has a molecular weight of 268.35 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(trifluoromethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 113245367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).