3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide

C15H22N2OS — CID 62779946

IUPAC3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide
SMILESNC(=S)CC(c1ccccc1)N1CCCCC1CO
InChIInChI=1S/C15H22N2OS/c16-15(19)10-14(12-6-2-1-3-7-12)17-9-5-4-8-13(17)11-18/h1-3,6-7,13-14,18H,4-5,8-11H2,(H2,16,19)
InChIKeyVZQQAKAXLQXHFD-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.25
Rot. Bonds5

About 3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide

3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide (PubChem CID 62779946) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide
PubChem CID62779946
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide
SMILESNC(=S)CC(c1ccccc1)N1CCCCC1CO
InChIInChI=1S/C15H22N2OS/c16-15(19)10-14(12-6-2-1-3-7-12)17-9-5-4-8-13(17)11-18/h1-3,6-7,13-14,18H,4-5,8-11H2,(H2,16,19)
InChIKeyVZQQAKAXLQXHFD-UHFFFAOYSA-N
XLogP2.25
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanimidamide
CID 76949180
3-[2-(hydroxymethyl)azepan-1-yl]-3-phenylpropanenitrile
CID 116634770
[(2R)-1-(1-phenylethyl)piperidin-2-yl]methanol
CID 139769246
3-(azepan-1-yl)-3-phenylpropanethioamide
CID 62779278
(2S)-2-[(2S)-2-ethylpiperidin-1-yl]-2-phenylethanol
CID 10609696
3-(2-ethylpiperidin-1-yl)-3-phenylpropanoic acid
CID 55147079
(2S)-2-phenyl-2-[(2S)-2-propylpiperidin-1-yl]ethanol
CID 10490739
[(2S)-1-(1-phenylethyl)pyrrolidin-2-yl]methanol
CID 66261742
2-(2-ethylpiperidin-1-yl)-2-phenylethanamine
CID 43266409
3-(2-azabicyclo[2.2.1]heptan-2-yl)-3-phenylpropanethioamide
CID 55117593
3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid
CID 63075093
methylamino 2-[2-(hydroxymethyl)piperidin-1-yl]-2-phenylacetate
CID 175247187

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide?
The IUPAC name of 3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide (CID 62779946) is 3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide?
The canonical SMILES for 3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide is NC(=S)CC(c1ccccc1)N1CCCCC1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide?
The InChIKey is VZQQAKAXLQXHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c16-15(19)10-14(12-6-2-1-3-7-12)17-9-5-4-8-13(17)11-18/h1-3,6-7,13-14,18H,4-5,8-11H2,(H2,16,19).
What are the key properties of 3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide?
3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide has a molecular weight of 278.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide is sourced from PubChem (CID 62779946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).