3-(4-tert-butylpiperidin-1-yl)pyridine-4-carbothioamide

C15H23N3S — CID 114288452

IUPAC3-(4-tert-butylpiperidin-1-yl)pyridine-4-carbothioamide
SMILESCC(C)(C)C1CCN(c2cnccc2C(N)=S)CC1
InChIInChI=1S/C15H23N3S/c1-15(2,3)11-5-8-18(9-6-11)13-10-17-7-4-12(13)14(16)19/h4,7,10-11H,5-6,8-9H2,1-3H3,(H2,16,19)
InChIKeyAPYBGXPIHDTKRA-UHFFFAOYSA-N
MW277.44 g/mol
LogP2.98
Rot. Bonds2

About 3-(4-tert-butylpiperidin-1-yl)pyridine-4-carbothioamide

3-(4-tert-butylpiperidin-1-yl)pyridine-4-carbothioamide (PubChem CID 114288452) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 3-(4-tert-butylpiperidin-1-yl)pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-(4-tert-butylpiperidin-1-yl)pyridine-4-carbothioamide
PubChem CID114288452
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name3-(4-tert-butylpiperidin-1-yl)pyridine-4-carbothioamide
SMILESCC(C)(C)C1CCN(c2cnccc2C(N)=S)CC1
InChIInChI=1S/C15H23N3S/c1-15(2,3)11-5-8-18(9-6-11)13-10-17-7-4-12(13)14(16)19/h4,7,10-11H,5-6,8-9H2,1-3H3,(H2,16,19)
InChIKeyAPYBGXPIHDTKRA-UHFFFAOYSA-N
XLogP2.98
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylpiperidin-1-yl)pyridine-4-carbothioamide?
The IUPAC name of 3-(4-tert-butylpiperidin-1-yl)pyridine-4-carbothioamide (CID 114288452) is 3-(4-tert-butylpiperidin-1-yl)pyridine-4-carbothioamide.
What is the SMILES notation for 3-(4-tert-butylpiperidin-1-yl)pyridine-4-carbothioamide?
The canonical SMILES for 3-(4-tert-butylpiperidin-1-yl)pyridine-4-carbothioamide is CC(C)(C)C1CCN(c2cnccc2C(N)=S)CC1.
What is the InChIKey of 3-(4-tert-butylpiperidin-1-yl)pyridine-4-carbothioamide?
The InChIKey is APYBGXPIHDTKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-15(2,3)11-5-8-18(9-6-11)13-10-17-7-4-12(13)14(16)19/h4,7,10-11H,5-6,8-9H2,1-3H3,(H2,16,19).
What are the key properties of 3-(4-tert-butylpiperidin-1-yl)pyridine-4-carbothioamide?
3-(4-tert-butylpiperidin-1-yl)pyridine-4-carbothioamide has a molecular weight of 277.44 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylpiperidin-1-yl)pyridine-4-carbothioamide is sourced from PubChem (CID 114288452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).