3-(4,4-dimethyl-2-oxopiperidin-1-yl)propanethioamide

C10H18N2OS — CID 126989654

IUPAC3-(4,4-dimethyl-2-oxopiperidin-1-yl)propanethioamide
SMILESCC1(C)CCN(CCC(N)=S)C(=O)C1
InChIInChI=1S/C10H18N2OS/c1-10(2)4-6-12(9(13)7-10)5-3-8(11)14/h3-7H2,1-2H3,(H2,11,14)
InChIKeyAFKFUSGFDCKIAH-UHFFFAOYSA-N
MW214.33 g/mol
LogP1.31
Rot. Bonds3

About 3-(4,4-dimethyl-2-oxopiperidin-1-yl)propanethioamide

3-(4,4-dimethyl-2-oxopiperidin-1-yl)propanethioamide (PubChem CID 126989654) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 3-(4,4-dimethyl-2-oxopiperidin-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(4,4-dimethyl-2-oxopiperidin-1-yl)propanethioamide
PubChem CID126989654
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name3-(4,4-dimethyl-2-oxopiperidin-1-yl)propanethioamide
SMILESCC1(C)CCN(CCC(N)=S)C(=O)C1
InChIInChI=1S/C10H18N2OS/c1-10(2)4-6-12(9(13)7-10)5-3-8(11)14/h3-7H2,1-2H3,(H2,11,14)
InChIKeyAFKFUSGFDCKIAH-UHFFFAOYSA-N
XLogP1.31
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide
CID 65284670
1-but-3-ynyl-4,4-dimethylpiperidin-2-one
CID 130664265
3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide
CID 79937030
4,4-dimethyl-1-pent-4-ynylpiperidin-2-one
CID 131115488
4,4-dimethyl-1-(2-methyl-3-sulfanylpropyl)piperidin-2-one
CID 130663665
ethane;1,4,4-trimethylpiperidin-2-one
CID 143025002
3-(2,5-dioxopyrrolidin-1-yl)propanethioamide
CID 24709121
3-(3-methyl-2-oxopiperidin-1-yl)propanethioamide
CID 104680130
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanethioamide
CID 61238117
4,4-dimethyl-1-phosphanylpiperidin-2-one
CID 143261416
1-(3-hydroxy-2,3-dimethylbutan-2-yl)-4,4-dimethylpiperidin-2-one
CID 20635188
3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanethioamide
CID 82148895

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-2-oxopiperidin-1-yl)propanethioamide?
The IUPAC name of 3-(4,4-dimethyl-2-oxopiperidin-1-yl)propanethioamide (CID 126989654) is 3-(4,4-dimethyl-2-oxopiperidin-1-yl)propanethioamide.
What is the SMILES notation for 3-(4,4-dimethyl-2-oxopiperidin-1-yl)propanethioamide?
The canonical SMILES for 3-(4,4-dimethyl-2-oxopiperidin-1-yl)propanethioamide is CC1(C)CCN(CCC(N)=S)C(=O)C1.
What is the InChIKey of 3-(4,4-dimethyl-2-oxopiperidin-1-yl)propanethioamide?
The InChIKey is AFKFUSGFDCKIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-10(2)4-6-12(9(13)7-10)5-3-8(11)14/h3-7H2,1-2H3,(H2,11,14).
What are the key properties of 3-(4,4-dimethyl-2-oxopiperidin-1-yl)propanethioamide?
3-(4,4-dimethyl-2-oxopiperidin-1-yl)propanethioamide has a molecular weight of 214.33 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-2-oxopiperidin-1-yl)propanethioamide is sourced from PubChem (CID 126989654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).