3-[4-(1-hydroxyethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanethioamide

C12H22N2O2S — CID 106835948

IUPAC3-[4-(1-hydroxyethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanethioamide
SMILESCC(O)C1CCN(C(=O)C(C)(C)C(N)=S)CC1
InChIInChI=1S/C12H22N2O2S/c1-8(15)9-4-6-14(7-5-9)11(16)12(2,3)10(13)17/h8-9,15H,4-7H2,1-3H3,(H2,13,17)
InChIKeyJNUHNHYWZDOYRN-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.92
Rot. Bonds3

About 3-[4-(1-hydroxyethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanethioamide

3-[4-(1-hydroxyethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanethioamide (PubChem CID 106835948) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-[4-(1-hydroxyethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanethioamide.

Molecular Properties

Compound Name3-[4-(1-hydroxyethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanethioamide
PubChem CID106835948
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name3-[4-(1-hydroxyethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanethioamide
SMILESCC(O)C1CCN(C(=O)C(C)(C)C(N)=S)CC1
InChIInChI=1S/C12H22N2O2S/c1-8(15)9-4-6-14(7-5-9)11(16)12(2,3)10(13)17/h8-9,15H,4-7H2,1-3H3,(H2,13,17)
InChIKeyJNUHNHYWZDOYRN-UHFFFAOYSA-N
XLogP0.92
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.92
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-2-[4-(1-hydroxyethyl)piperidine-1-carbonyl]-2-methylbutanimidamide
CID 106837005
bis[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 175316755
2,2-dimethyl-3-oxo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanethioamide
CID 55224044
1-[4-(1-hydroxyethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 106835942
azepan-1-yl-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835725
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2,2-dimethyl-3-oxopropanethioamide
CID 115559909
2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-2-oxoacetic acid
CID 124680668
2,2-dichloro-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 110022839
3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide
CID 102957856
(2R)-2-chloro-1-[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]propan-1-one
CID 129410243
2-chloro-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 103881627
[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]-piperidin-4-ylmethanone
CID 129371132

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-hydroxyethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanethioamide?
The IUPAC name of 3-[4-(1-hydroxyethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanethioamide (CID 106835948) is 3-[4-(1-hydroxyethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanethioamide.
What is the SMILES notation for 3-[4-(1-hydroxyethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanethioamide?
The canonical SMILES for 3-[4-(1-hydroxyethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanethioamide is CC(O)C1CCN(C(=O)C(C)(C)C(N)=S)CC1.
What is the InChIKey of 3-[4-(1-hydroxyethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanethioamide?
The InChIKey is JNUHNHYWZDOYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-8(15)9-4-6-14(7-5-9)11(16)12(2,3)10(13)17/h8-9,15H,4-7H2,1-3H3,(H2,13,17).
What are the key properties of 3-[4-(1-hydroxyethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanethioamide?
3-[4-(1-hydroxyethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanethioamide has a molecular weight of 258.39 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-hydroxyethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanethioamide is sourced from PubChem (CID 106835948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).