N-butyl-4-tert-butylpiperidine-1-carbothioamide

C14H28N2S — CID 115629754

IUPACN-butyl-4-tert-butylpiperidine-1-carbothioamide
SMILESCCCCNC(=S)N1CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H28N2S/c1-5-6-9-15-13(17)16-10-7-12(8-11-16)14(2,3)4/h12H,5-11H2,1-4H3,(H,15,17)
InChIKeyFEFVIYYKNCGFBE-UHFFFAOYSA-N
MW256.46 g/mol
LogP3.42
Rot. Bonds3

About N-butyl-4-tert-butylpiperidine-1-carbothioamide

N-butyl-4-tert-butylpiperidine-1-carbothioamide (PubChem CID 115629754) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is N-butyl-4-tert-butylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-4-tert-butylpiperidine-1-carbothioamide
PubChem CID115629754
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC NameN-butyl-4-tert-butylpiperidine-1-carbothioamide
SMILESCCCCNC(=S)N1CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H28N2S/c1-5-6-9-15-13(17)16-10-7-12(8-11-16)14(2,3)4/h12H,5-11H2,1-4H3,(H,15,17)
InChIKeyFEFVIYYKNCGFBE-UHFFFAOYSA-N
XLogP3.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 53.42
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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Related Compounds

4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide
CID 113236851
N-butyl-4-tert-butylpiperidine-1-carboxamide
CID 113237148
N-butylazetidine-1-carbothioamide
CID 115576699
N-butyl-4-tert-butylpiperazine-1-carbothioamide
CID 115588028
N-butyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627656
4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide
CID 113236850
N-pentylpyrrolidine-1-carbothioamide
CID 127515670
N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide
CID 113246599
N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide
CID 115598192
N-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide
CID 115705038
N-butyl-2,6-dimethylthiomorpholine-4-carbothioamide
CID 115662362
N-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide
CID 107227314

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-tert-butylpiperidine-1-carbothioamide?
The IUPAC name of N-butyl-4-tert-butylpiperidine-1-carbothioamide (CID 115629754) is N-butyl-4-tert-butylpiperidine-1-carbothioamide.
What is the SMILES notation for N-butyl-4-tert-butylpiperidine-1-carbothioamide?
The canonical SMILES for N-butyl-4-tert-butylpiperidine-1-carbothioamide is CCCCNC(=S)N1CCC(C(C)(C)C)CC1.
What is the InChIKey of N-butyl-4-tert-butylpiperidine-1-carbothioamide?
The InChIKey is FEFVIYYKNCGFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-5-6-9-15-13(17)16-10-7-12(8-11-16)14(2,3)4/h12H,5-11H2,1-4H3,(H,15,17).
What are the key properties of N-butyl-4-tert-butylpiperidine-1-carbothioamide?
N-butyl-4-tert-butylpiperidine-1-carbothioamide has a molecular weight of 256.46 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-tert-butylpiperidine-1-carbothioamide is sourced from PubChem (CID 115629754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).