methyl N-cyano-4-methylpiperidine-1-carboximidothioate

C9H15N3S — CID 71668642

IUPACmethyl N-cyano-4-methylpiperidine-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CCC(C)CC1
InChIInChI=1S/C9H15N3S/c1-8-3-5-12(6-4-8)9(13-2)11-7-10/h8H,3-6H2,1-2H3/b11-9-
InChIKeyZUWJRIZCPGFKJF-LUAWRHEFSA-N
MW197.31 g/mol
LogP1.92
Rot. Bonds

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

methyl N-cyano-4-methylpiperidine-1-carboximidothioate (PubChem CID 71668642) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is methyl N-cyano-4-methylpiperidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl N-cyano-4-methylpiperidine-1-carboximidothioate
PubChem CID71668642
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Namemethyl N-cyano-4-methylpiperidine-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CCC(C)CC1
InChIInChI=1S/C9H15N3S/c1-8-3-5-12(6-4-8)9(13-2)11-7-10/h8H,3-6H2,1-2H3/b11-9-
InChIKeyZUWJRIZCPGFKJF-LUAWRHEFSA-N
XLogP1.92
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylpiperidine-1-carboximidothioate?
The IUPAC name of methyl N-cyano-4-methylpiperidine-1-carboximidothioate (CID 71668642) is methyl N-cyano-4-methylpiperidine-1-carboximidothioate.
What is the SMILES notation for methyl N-cyano-4-methylpiperidine-1-carboximidothioate?
The canonical SMILES for methyl N-cyano-4-methylpiperidine-1-carboximidothioate is CS/C(=N\C#N)N1CCC(C)CC1.
What is the InChIKey of methyl N-cyano-4-methylpiperidine-1-carboximidothioate?
The InChIKey is ZUWJRIZCPGFKJF-LUAWRHEFSA-N. The full InChI is InChI=1S/C9H15N3S/c1-8-3-5-12(6-4-8)9(13-2)11-7-10/h8H,3-6H2,1-2H3/b11-9-.
What are the key properties of methyl N-cyano-4-methylpiperidine-1-carboximidothioate?
methyl N-cyano-4-methylpiperidine-1-carboximidothioate has a molecular weight of 197.31 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-4-methylpiperidine-1-carboximidothioate is sourced from PubChem (CID 71668642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).