2-[1-[(4-tert-butylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide

C15H28N2S — CID 65498092

IUPAC2-[1-[(4-tert-butylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide
SMILESCC(C)(C)C1CCN(CC2(CC(N)=S)CC2)CC1
InChIInChI=1S/C15H28N2S/c1-14(2,3)12-4-8-17(9-5-12)11-15(6-7-15)10-13(16)18/h12H,4-11H2,1-3H3,(H2,16,18)
InChIKeyXTZWXTIHBCZRBK-UHFFFAOYSA-N
MW268.47 g/mol
LogP3.20
Rot. Bonds4

About 2-[1-[(4-tert-butylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide

2-[1-[(4-tert-butylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide (PubChem CID 65498092) has the molecular formula C15H28N2S and a molecular weight of 268.47 g/mol. Its IUPAC name is 2-[1-[(4-tert-butylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(4-tert-butylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide
PubChem CID65498092
Molecular FormulaC15H28N2S
Molecular Weight268.47 g/mol
Exact Mass268.20
IUPAC Name2-[1-[(4-tert-butylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide
SMILESCC(C)(C)C1CCN(CC2(CC(N)=S)CC2)CC1
InChIInChI=1S/C15H28N2S/c1-14(2,3)12-4-8-17(9-5-12)11-15(6-7-15)10-13(16)18/h12H,4-11H2,1-3H3,(H2,16,18)
InChIKeyXTZWXTIHBCZRBK-UHFFFAOYSA-N
XLogP3.20
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[1-[(4-tert-butylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[(4-tert-butylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide (CID 65498092) is 2-[1-[(4-tert-butylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[(4-tert-butylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[(4-tert-butylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide is CC(C)(C)C1CCN(CC2(CC(N)=S)CC2)CC1.
What is the InChIKey of 2-[1-[(4-tert-butylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide?
The InChIKey is XTZWXTIHBCZRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2S/c1-14(2,3)12-4-8-17(9-5-12)11-15(6-7-15)10-13(16)18/h12H,4-11H2,1-3H3,(H2,16,18).
What are the key properties of 2-[1-[(4-tert-butylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide?
2-[1-[(4-tert-butylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide has a molecular weight of 268.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-tert-butylpiperidin-1-yl)methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 65498092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).