methyl N-cyano-4-oxopiperidine-1-carboximidothioate

C8H11N3OS — CID 95929228

IUPACmethyl N-cyano-4-oxopiperidine-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CCC(=O)CC1
InChIInChI=1S/C8H11N3OS/c1-13-8(10-6-9)11-4-2-7(12)3-5-11/h2-5H2,1H3/b10-8-
InChIKeyXPUCTWXNISPGEB-NTMALXAHSA-N
MW197.26 g/mol
LogP0.85
Rot. Bonds

About methyl N-cyano-4-oxopiperidine-1-carboximidothioate

methyl N-cyano-4-oxopiperidine-1-carboximidothioate (PubChem CID 95929228) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is methyl N-cyano-4-oxopiperidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl N-cyano-4-oxopiperidine-1-carboximidothioate
PubChem CID95929228
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Namemethyl N-cyano-4-oxopiperidine-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CCC(=O)CC1
InChIInChI=1S/C8H11N3OS/c1-13-8(10-6-9)11-4-2-7(12)3-5-11/h2-5H2,1H3/b10-8-
InChIKeyXPUCTWXNISPGEB-NTMALXAHSA-N
XLogP0.85
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-4-oxopiperidine-1-carboximidothioate?
The IUPAC name of methyl N-cyano-4-oxopiperidine-1-carboximidothioate (CID 95929228) is methyl N-cyano-4-oxopiperidine-1-carboximidothioate.
What is the SMILES notation for methyl N-cyano-4-oxopiperidine-1-carboximidothioate?
The canonical SMILES for methyl N-cyano-4-oxopiperidine-1-carboximidothioate is CS/C(=N\C#N)N1CCC(=O)CC1.
What is the InChIKey of methyl N-cyano-4-oxopiperidine-1-carboximidothioate?
The InChIKey is XPUCTWXNISPGEB-NTMALXAHSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-13-8(10-6-9)11-4-2-7(12)3-5-11/h2-5H2,1H3/b10-8-.
What are the key properties of methyl N-cyano-4-oxopiperidine-1-carboximidothioate?
methyl N-cyano-4-oxopiperidine-1-carboximidothioate has a molecular weight of 197.26 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-4-oxopiperidine-1-carboximidothioate is sourced from PubChem (CID 95929228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).