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

C11H19F3N2S — CID 113218455

IUPACN-butyl-3-(trifluoromethyl)piperidine-1-carbothioamide
SMILESCCCCNC(=S)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2S/c1-2-3-6-15-10(17)16-7-4-5-9(8-16)11(12,13)14/h9H,2-8H2,1H3,(H,15,17)
InChIKeyLSAQVYBURJIUKE-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.94
Rot. Bonds3

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

N-butyl-3-(trifluoromethyl)piperidine-1-carbothioamide (PubChem CID 113218455) has the molecular formula C11H19F3N2S and a molecular weight of 268.35 g/mol. Its IUPAC name is N-butyl-3-(trifluoromethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-3-(trifluoromethyl)piperidine-1-carbothioamide
PubChem CID113218455
Molecular FormulaC11H19F3N2S
Molecular Weight268.35 g/mol
Exact Mass268.12
IUPAC NameN-butyl-3-(trifluoromethyl)piperidine-1-carbothioamide
SMILESCCCCNC(=S)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2S/c1-2-3-6-15-10(17)16-7-4-5-9(8-16)11(12,13)14/h9H,2-8H2,1H3,(H,15,17)
InChIKeyLSAQVYBURJIUKE-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'}

Analyze N-butyl-3-(trifluoromethyl)piperidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopentyl-3-methyl-1-piperidinecarbothioamide
CID 2945994
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-(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-ethyl-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 115570990
N-cyclohexyl-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 115570991
N-propan-2-yl-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 115570993

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(trifluoromethyl)piperidine-1-carbothioamide?
The IUPAC name of N-butyl-3-(trifluoromethyl)piperidine-1-carbothioamide (CID 113218455) is N-butyl-3-(trifluoromethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-butyl-3-(trifluoromethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-butyl-3-(trifluoromethyl)piperidine-1-carbothioamide is CCCCNC(=S)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-butyl-3-(trifluoromethyl)piperidine-1-carbothioamide?
The InChIKey is LSAQVYBURJIUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2S/c1-2-3-6-15-10(17)16-7-4-5-9(8-16)11(12,13)14/h9H,2-8H2,1H3,(H,15,17).
What are the key properties of N-butyl-3-(trifluoromethyl)piperidine-1-carbothioamide?
N-butyl-3-(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-3-(trifluoromethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 113218455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).