3-(4-methylpiperidin-1-yl)-3-oxopropanethioamide

C9H16N2OS — CID 28942321

IUPAC3-(4-methylpiperidin-1-yl)-3-oxopropanethioamide
SMILESCC1CCN(C(=O)CC(N)=S)CC1
InChIInChI=1S/C9H16N2OS/c1-7-2-4-11(5-3-7)9(12)6-8(10)13/h7H,2-6H2,1H3,(H2,10,13)
InChIKeyLKUIJEATDWWYTP-UHFFFAOYSA-N
MW200.31 g/mol
LogP0.92
Rot. Bonds2

About 3-(4-methylpiperidin-1-yl)-3-oxopropanethioamide

3-(4-methylpiperidin-1-yl)-3-oxopropanethioamide (PubChem CID 28942321) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 3-(4-methylpiperidin-1-yl)-3-oxopropanethioamide.

Molecular Properties

Compound Name3-(4-methylpiperidin-1-yl)-3-oxopropanethioamide
PubChem CID28942321
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name3-(4-methylpiperidin-1-yl)-3-oxopropanethioamide
SMILESCC1CCN(C(=O)CC(N)=S)CC1
InChIInChI=1S/C9H16N2OS/c1-7-2-4-11(5-3-7)9(12)6-8(10)13/h7H,2-6H2,1H3,(H2,10,13)
InChIKeyLKUIJEATDWWYTP-UHFFFAOYSA-N
XLogP0.92
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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'}

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Related Compounds

3-Oxo-3-piperidin-1-ylpropanethioamide
CID 2771374
1-Acetylpiperidine-3-carbothioamide
CID 64444251
3-Amino-1-(3-methylpiperidin-1-yl)propan-1-one
CID 16791721
1-(3,3,3-Trifluoropropanoyl)piperidine-4-carbothioamide
CID 64425891
2-Methyl-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propanethioamide
CID 65536286
2-[3-(Trifluoromethyl)piperidine-1-carbonyl]pentanethioamide
CID 65536478
2-Ethyl-2-[4-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide
CID 65536671
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-[4-(trifluoromethyl)piperidin-1-yl]propanamide
CID 65537012
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-[3-(trifluoromethyl)piperidin-1-yl]propanamide
CID 65537395
3-Oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propanethioamide
CID 65537442
2-Ethyl-2-[3-(trifluoromethyl)piperidine-1-carbonyl]butanethioamide
CID 65537635
2,2-Dimethyl-3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propanethioamide
CID 65537639

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperidin-1-yl)-3-oxopropanethioamide?
The IUPAC name of 3-(4-methylpiperidin-1-yl)-3-oxopropanethioamide (CID 28942321) is 3-(4-methylpiperidin-1-yl)-3-oxopropanethioamide.
What is the SMILES notation for 3-(4-methylpiperidin-1-yl)-3-oxopropanethioamide?
The canonical SMILES for 3-(4-methylpiperidin-1-yl)-3-oxopropanethioamide is CC1CCN(C(=O)CC(N)=S)CC1.
What is the InChIKey of 3-(4-methylpiperidin-1-yl)-3-oxopropanethioamide?
The InChIKey is LKUIJEATDWWYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-7-2-4-11(5-3-7)9(12)6-8(10)13/h7H,2-6H2,1H3,(H2,10,13).
What are the key properties of 3-(4-methylpiperidin-1-yl)-3-oxopropanethioamide?
3-(4-methylpiperidin-1-yl)-3-oxopropanethioamide has a molecular weight of 200.31 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperidin-1-yl)-3-oxopropanethioamide is sourced from PubChem (CID 28942321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).