3-(3-methyl-2-oxopiperidin-1-yl)propanethioamide

C9H16N2OS — CID 104680130

IUPAC3-(3-methyl-2-oxopiperidin-1-yl)propanethioamide
SMILESCC1CCCN(CCC(N)=S)C1=O
InChIInChI=1S/C9H16N2OS/c1-7-3-2-5-11(9(7)12)6-4-8(10)13/h7H,2-6H2,1H3,(H2,10,13)
InChIKeyAXDVVOCDWZBIAO-UHFFFAOYSA-N
MW200.31 g/mol
LogP0.92
Rot. Bonds3

About 3-(3-methyl-2-oxopiperidin-1-yl)propanethioamide

3-(3-methyl-2-oxopiperidin-1-yl)propanethioamide (PubChem CID 104680130) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 3-(3-methyl-2-oxopiperidin-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(3-methyl-2-oxopiperidin-1-yl)propanethioamide
PubChem CID104680130
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name3-(3-methyl-2-oxopiperidin-1-yl)propanethioamide
SMILESCC1CCCN(CCC(N)=S)C1=O
InChIInChI=1S/C9H16N2OS/c1-7-3-2-5-11(9(7)12)6-4-8(10)13/h7H,2-6H2,1H3,(H2,10,13)
InChIKeyAXDVVOCDWZBIAO-UHFFFAOYSA-N
XLogP0.92
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3-methyl-2-oxopiperidin-1-yl)propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methyl-2-oxopiperidin-1-yl)butanethioamide
CID 104680132
5-(3-methyl-2-oxopiperidin-1-yl)pentanoic acid
CID 104679844
1-(2-cyclopentyl-2-oxoethyl)-3-methylpiperidin-2-one
CID 104751665
(3R)-1-(cyclopropylmethyl)-3-methylpiperidin-2-one
CID 163890114
3-(3-methylpiperidin-1-yl)propanethioamide
CID 24690100
1-[2-(aminomethyl)prop-2-enyl]-3-methylpiperidin-2-one
CID 103073008
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanethioamide
CID 61238117
1-[3-(cyclopropylamino)propyl]-3-methylpiperidin-2-one
CID 104679985
ethyl 2-(3-methyl-2-oxopiperidin-1-yl)acetate
CID 104679887
2-amino-3-(3-methyl-2-oxopiperidin-1-yl)propanoic acid
CID 104679872
1-[2-(2-chloroethoxy)ethyl]-3-methylpiperidin-2-one
CID 104679926
1-(2-amino-2-cyclopropylethyl)-3-methylpiperidin-2-one
CID 104679988

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-oxopiperidin-1-yl)propanethioamide?
The IUPAC name of 3-(3-methyl-2-oxopiperidin-1-yl)propanethioamide (CID 104680130) is 3-(3-methyl-2-oxopiperidin-1-yl)propanethioamide.
What is the SMILES notation for 3-(3-methyl-2-oxopiperidin-1-yl)propanethioamide?
The canonical SMILES for 3-(3-methyl-2-oxopiperidin-1-yl)propanethioamide is CC1CCCN(CCC(N)=S)C1=O.
What is the InChIKey of 3-(3-methyl-2-oxopiperidin-1-yl)propanethioamide?
The InChIKey is AXDVVOCDWZBIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-7-3-2-5-11(9(7)12)6-4-8(10)13/h7H,2-6H2,1H3,(H2,10,13).
What are the key properties of 3-(3-methyl-2-oxopiperidin-1-yl)propanethioamide?
3-(3-methyl-2-oxopiperidin-1-yl)propanethioamide has a molecular weight of 200.31 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-oxopiperidin-1-yl)propanethioamide is sourced from PubChem (CID 104680130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).