methyl N-cyano-2-ethylpiperidine-1-carboximidothioate

C10H17N3S — CID 79015077

IUPACmethyl N-cyano-2-ethylpiperidine-1-carboximidothioate
SMILESCCC1CCCCN1/C(=N/C#N)SC
InChIInChI=1S/C10H17N3S/c1-3-9-6-4-5-7-13(9)10(14-2)12-8-11/h9H,3-7H2,1-2H3/b12-10-
InChIKeyDAEFVUMTWGIYKK-BENRWUELSA-N
MW211.33 g/mol
LogP2.45
Rot. Bonds1

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

methyl N-cyano-2-ethylpiperidine-1-carboximidothioate (PubChem CID 79015077) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is methyl N-cyano-2-ethylpiperidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl N-cyano-2-ethylpiperidine-1-carboximidothioate
PubChem CID79015077
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Namemethyl N-cyano-2-ethylpiperidine-1-carboximidothioate
SMILESCCC1CCCCN1/C(=N/C#N)SC
InChIInChI=1S/C10H17N3S/c1-3-9-6-4-5-7-13(9)10(14-2)12-8-11/h9H,3-7H2,1-2H3/b12-10-
InChIKeyDAEFVUMTWGIYKK-BENRWUELSA-N
XLogP2.45
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.45
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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Related Compounds

1-(2-ethylazepan-1-yl)ethanone
CID 115642380
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
cyclohexyl-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 798108
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
2-ethyl-N,N'-dimethylpiperidine-1-carboximidamide
CID 130870401
4-(2-ethylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63783975
2-(2-ethylazepane-1-carbonyl)pentanenitrile
CID 104689799
2-ethylazepane-1-carbonitrile
CID 104689791
2-(ethylamino)-1-(2-ethylpiperidin-1-yl)ethanone
CID 60686637
2-chloro-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7628883
2-ethyl-N-methylazepane-1-carbothioamide
CID 115642318
[1-(2-ethylpiperidine-1-carbonyl)cyclopropyl]-(2-ethylpiperidin-1-yl)methanone
CID 108980012

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-2-ethylpiperidine-1-carboximidothioate?
The IUPAC name of methyl N-cyano-2-ethylpiperidine-1-carboximidothioate (CID 79015077) is methyl N-cyano-2-ethylpiperidine-1-carboximidothioate.
What is the SMILES notation for methyl N-cyano-2-ethylpiperidine-1-carboximidothioate?
The canonical SMILES for methyl N-cyano-2-ethylpiperidine-1-carboximidothioate is CCC1CCCCN1/C(=N/C#N)SC.
What is the InChIKey of methyl N-cyano-2-ethylpiperidine-1-carboximidothioate?
The InChIKey is DAEFVUMTWGIYKK-BENRWUELSA-N. The full InChI is InChI=1S/C10H17N3S/c1-3-9-6-4-5-7-13(9)10(14-2)12-8-11/h9H,3-7H2,1-2H3/b12-10-.
What are the key properties of methyl N-cyano-2-ethylpiperidine-1-carboximidothioate?
methyl N-cyano-2-ethylpiperidine-1-carboximidothioate has a molecular weight of 211.33 g/mol, XLogP of 2.45, 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-ethylpiperidine-1-carboximidothioate is sourced from PubChem (CID 79015077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).