(2-ethenylsulfanyl-1-hydroxyethyl) N-ethylpiperidine-1-carboximidothioate

C12H22N2OS2 — CID 155237905

IUPAC(2-ethenylsulfanyl-1-hydroxyethyl) N-ethylpiperidine-1-carboximidothioate
SMILESC=CSCC(O)S/C(=N\CC)N1CCCCC1
InChIInChI=1S/C12H22N2OS2/c1-3-13-12(14-8-6-5-7-9-14)17-11(15)10-16-4-2/h4,11,15H,2-3,5-10H2,1H3/b13-12-
InChIKeyDUNZYHZLMSDVBA-SEYXRHQNSA-N
MW274.45 g/mol
LogP2.78
Rot. Bonds5

About (2-ethenylsulfanyl-1-hydroxyethyl) N-ethylpiperidine-1-carboximidothioate

(2-ethenylsulfanyl-1-hydroxyethyl) N-ethylpiperidine-1-carboximidothioate (PubChem CID 155237905) has the molecular formula C12H22N2OS2 and a molecular weight of 274.45 g/mol. Its IUPAC name is (2-ethenylsulfanyl-1-hydroxyethyl) N-ethylpiperidine-1-carboximidothioate.

Molecular Properties

Compound Name(2-ethenylsulfanyl-1-hydroxyethyl) N-ethylpiperidine-1-carboximidothioate
PubChem CID155237905
Molecular FormulaC12H22N2OS2
Molecular Weight274.45 g/mol
Exact Mass274.12
IUPAC Name(2-ethenylsulfanyl-1-hydroxyethyl) N-ethylpiperidine-1-carboximidothioate
SMILESC=CSCC(O)S/C(=N\CC)N1CCCCC1
InChIInChI=1S/C12H22N2OS2/c1-3-13-12(14-8-6-5-7-9-14)17-11(15)10-16-4-2/h4,11,15H,2-3,5-10H2,1H3/b13-12-
InChIKeyDUNZYHZLMSDVBA-SEYXRHQNSA-N
XLogP2.78
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-methyl-1-piperidin-1-ylbut-2-en-1-imine
CID 170591643
methyl N-(trimethylsilylmethyl)piperidine-1-carboximidothioate
CID 85361437
1-(azepan-1-yl)-N-methylpropan-1-imine
CID 123959692
2-ethenyl-1-piperidin-1-ylhexan-1-one
CID 90718085
1-piperidin-1-ylprop-2-ene-1-thione
CID 167111795
[(1S)-1-hydroxypropyl] pyrrolidine-1-carboxylate
CID 175255491
N'-propylazocane-1-carboximidamide
CID 62361040
ethyl azacycloundecane-1-carboxylate
CID 67670496
N-methyl-N-(1-methylsulfanylpropan-2-yl)azepane-1-carboxamide
CID 116657585
(E)-5-piperidin-1-ylhex-4-en-3-one
CID 13378810
1-[1-(decyldisulfanyl)ethenyl]pyrrolidine
CID 167259574
ethenylsulfanylmethanol
CID 71341626

Frequently Asked Questions

What is the IUPAC name of (2-ethenylsulfanyl-1-hydroxyethyl) N-ethylpiperidine-1-carboximidothioate?
The IUPAC name of (2-ethenylsulfanyl-1-hydroxyethyl) N-ethylpiperidine-1-carboximidothioate (CID 155237905) is (2-ethenylsulfanyl-1-hydroxyethyl) N-ethylpiperidine-1-carboximidothioate.
What is the SMILES notation for (2-ethenylsulfanyl-1-hydroxyethyl) N-ethylpiperidine-1-carboximidothioate?
The canonical SMILES for (2-ethenylsulfanyl-1-hydroxyethyl) N-ethylpiperidine-1-carboximidothioate is C=CSCC(O)S/C(=N\CC)N1CCCCC1.
What is the InChIKey of (2-ethenylsulfanyl-1-hydroxyethyl) N-ethylpiperidine-1-carboximidothioate?
The InChIKey is DUNZYHZLMSDVBA-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H22N2OS2/c1-3-13-12(14-8-6-5-7-9-14)17-11(15)10-16-4-2/h4,11,15H,2-3,5-10H2,1H3/b13-12-.
What are the key properties of (2-ethenylsulfanyl-1-hydroxyethyl) N-ethylpiperidine-1-carboximidothioate?
(2-ethenylsulfanyl-1-hydroxyethyl) N-ethylpiperidine-1-carboximidothioate has a molecular weight of 274.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethenylsulfanyl-1-hydroxyethyl) N-ethylpiperidine-1-carboximidothioate is sourced from PubChem (CID 155237905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).