methyl N-cyano-2-ethylazepane-1-carboximidothioate

C11H19N3S — CID 104689829

IUPACmethyl N-cyano-2-ethylazepane-1-carboximidothioate
SMILESCCC1CCCCCN1/C(=N/C#N)SC
InChIInChI=1S/C11H19N3S/c1-3-10-7-5-4-6-8-14(10)11(15-2)13-9-12/h10H,3-8H2,1-2H3/b13-11-
InChIKeyQGZSJNFJUXLDBG-QBFSEMIESA-N
MW225.36 g/mol
LogP2.84
Rot. Bonds1

About methyl N-cyano-2-ethylazepane-1-carboximidothioate

methyl N-cyano-2-ethylazepane-1-carboximidothioate (PubChem CID 104689829) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is methyl N-cyano-2-ethylazepane-1-carboximidothioate.

Molecular Properties

Compound Namemethyl N-cyano-2-ethylazepane-1-carboximidothioate
PubChem CID104689829
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Namemethyl N-cyano-2-ethylazepane-1-carboximidothioate
SMILESCCC1CCCCCN1/C(=N/C#N)SC
InChIInChI=1S/C11H19N3S/c1-3-10-7-5-4-6-8-14(10)11(15-2)13-9-12/h10H,3-8H2,1-2H3/b13-11-
InChIKeyQGZSJNFJUXLDBG-QBFSEMIESA-N
XLogP2.84
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.84
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-2-ethylazepane-1-carboximidothioate?
The IUPAC name of methyl N-cyano-2-ethylazepane-1-carboximidothioate (CID 104689829) is methyl N-cyano-2-ethylazepane-1-carboximidothioate.
What is the SMILES notation for methyl N-cyano-2-ethylazepane-1-carboximidothioate?
The canonical SMILES for methyl N-cyano-2-ethylazepane-1-carboximidothioate is CCC1CCCCCN1/C(=N/C#N)SC.
What is the InChIKey of methyl N-cyano-2-ethylazepane-1-carboximidothioate?
The InChIKey is QGZSJNFJUXLDBG-QBFSEMIESA-N. The full InChI is InChI=1S/C11H19N3S/c1-3-10-7-5-4-6-8-14(10)11(15-2)13-9-12/h10H,3-8H2,1-2H3/b13-11-.
What are the key properties of methyl N-cyano-2-ethylazepane-1-carboximidothioate?
methyl N-cyano-2-ethylazepane-1-carboximidothioate has a molecular weight of 225.36 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-2-ethylazepane-1-carboximidothioate is sourced from PubChem (CID 104689829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).