4-oxo-N-prop-2-enylpiperidine-1-carbothioamide

C9H14N2OS — CID 130628814

IUPAC4-oxo-N-prop-2-enylpiperidine-1-carbothioamide
SMILESC=CCNC(=S)N1CCC(=O)CC1
InChIInChI=1S/C9H14N2OS/c1-2-5-10-9(13)11-6-3-8(12)4-7-11/h2H,1,3-7H2,(H,10,13)
InChIKeyGNZZSEJDYFDEDV-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.71
Rot. Bonds2

About 4-oxo-N-prop-2-enylpiperidine-1-carbothioamide

4-oxo-N-prop-2-enylpiperidine-1-carbothioamide (PubChem CID 130628814) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-oxo-N-prop-2-enylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-oxo-N-prop-2-enylpiperidine-1-carbothioamide
PubChem CID130628814
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name4-oxo-N-prop-2-enylpiperidine-1-carbothioamide
SMILESC=CCNC(=S)N1CCC(=O)CC1
InChIInChI=1S/C9H14N2OS/c1-2-5-10-9(13)11-6-3-8(12)4-7-11/h2H,1,3-7H2,(H,10,13)
InChIKeyGNZZSEJDYFDEDV-UHFFFAOYSA-N
XLogP0.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-prop-2-enylpiperidine-1-carbothioamide?
The IUPAC name of 4-oxo-N-prop-2-enylpiperidine-1-carbothioamide (CID 130628814) is 4-oxo-N-prop-2-enylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-oxo-N-prop-2-enylpiperidine-1-carbothioamide?
The canonical SMILES for 4-oxo-N-prop-2-enylpiperidine-1-carbothioamide is C=CCNC(=S)N1CCC(=O)CC1.
What is the InChIKey of 4-oxo-N-prop-2-enylpiperidine-1-carbothioamide?
The InChIKey is GNZZSEJDYFDEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-2-5-10-9(13)11-6-3-8(12)4-7-11/h2H,1,3-7H2,(H,10,13).
What are the key properties of 4-oxo-N-prop-2-enylpiperidine-1-carbothioamide?
4-oxo-N-prop-2-enylpiperidine-1-carbothioamide has a molecular weight of 198.29 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-prop-2-enylpiperidine-1-carbothioamide is sourced from PubChem (CID 130628814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).