3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide

C12H22N2O2S — CID 102957856

IUPAC3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide
SMILESCOC1CN(C(=O)C(C)(C)C(N)=S)CCC1C
InChIInChI=1S/C12H22N2O2S/c1-8-5-6-14(7-9(8)16-4)11(15)12(2,3)10(13)17/h8-9H,5-7H2,1-4H3,(H2,13,17)
InChIKeyQZQYUKHKGLGSQF-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.18
Rot. Bonds3

About 3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide

3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide (PubChem CID 102957856) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide.

Molecular Properties

Compound Name3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide
PubChem CID102957856
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide
SMILESCOC1CN(C(=O)C(C)(C)C(N)=S)CCC1C
InChIInChI=1S/C12H22N2O2S/c1-8-5-6-14(7-9(8)16-4)11(15)12(2,3)10(13)17/h8-9H,5-7H2,1-4H3,(H2,13,17)
InChIKeyQZQYUKHKGLGSQF-UHFFFAOYSA-N
XLogP1.18
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide?
The IUPAC name of 3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide (CID 102957856) is 3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide.
What is the SMILES notation for 3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide?
The canonical SMILES for 3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide is COC1CN(C(=O)C(C)(C)C(N)=S)CCC1C.
What is the InChIKey of 3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide?
The InChIKey is QZQYUKHKGLGSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-8-5-6-14(7-9(8)16-4)11(15)12(2,3)10(13)17/h8-9H,5-7H2,1-4H3,(H2,13,17).
What are the key properties of 3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide?
3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide has a molecular weight of 258.39 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide is sourced from PubChem (CID 102957856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).