tert-butylsulfanyl N-phenylpiperidine-1-carboximidothioate

C16H24N2S2 — CID 604330

IUPACtert-butylsulfanyl N-phenylpiperidine-1-carboximidothioate
SMILESCC(C)(C)SS/C(=N\c1ccccc1)N1CCCCC1
InChIInChI=1S/C16H24N2S2/c1-16(2,3)20-19-15(18-12-8-5-9-13-18)17-14-10-6-4-7-11-14/h4,6-7,10-11H,5,8-9,12-13H2,1-3H3/b17-15-
InChIKeyYGZJFRLJOWRMDF-ICFOKQHNSA-N
MW308.52 g/mol
LogP5.34
Rot. Bonds2

About tert-butylsulfanyl N-phenylpiperidine-1-carboximidothioate

tert-butylsulfanyl N-phenylpiperidine-1-carboximidothioate (PubChem CID 604330) has the molecular formula C16H24N2S2 and a molecular weight of 308.52 g/mol. Its IUPAC name is tert-butylsulfanyl N-phenylpiperidine-1-carboximidothioate.

Molecular Properties

Compound Nametert-butylsulfanyl N-phenylpiperidine-1-carboximidothioate
PubChem CID604330
Molecular FormulaC16H24N2S2
Molecular Weight308.52 g/mol
Exact Mass308.14
IUPAC Nametert-butylsulfanyl N-phenylpiperidine-1-carboximidothioate
SMILESCC(C)(C)SS/C(=N\c1ccccc1)N1CCCCC1
InChIInChI=1S/C16H24N2S2/c1-16(2,3)20-19-15(18-12-8-5-9-13-18)17-14-10-6-4-7-11-14/h4,6-7,10-11H,5,8-9,12-13H2,1-3H3/b17-15-
InChIKeyYGZJFRLJOWRMDF-ICFOKQHNSA-N
XLogP5.34
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.52
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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 tert-butylsulfanyl N-phenylpiperidine-1-carboximidothioate?
The IUPAC name of tert-butylsulfanyl N-phenylpiperidine-1-carboximidothioate (CID 604330) is tert-butylsulfanyl N-phenylpiperidine-1-carboximidothioate.
What is the SMILES notation for tert-butylsulfanyl N-phenylpiperidine-1-carboximidothioate?
The canonical SMILES for tert-butylsulfanyl N-phenylpiperidine-1-carboximidothioate is CC(C)(C)SS/C(=N\c1ccccc1)N1CCCCC1.
What is the InChIKey of tert-butylsulfanyl N-phenylpiperidine-1-carboximidothioate?
The InChIKey is YGZJFRLJOWRMDF-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H24N2S2/c1-16(2,3)20-19-15(18-12-8-5-9-13-18)17-14-10-6-4-7-11-14/h4,6-7,10-11H,5,8-9,12-13H2,1-3H3/b17-15-.
What are the key properties of tert-butylsulfanyl N-phenylpiperidine-1-carboximidothioate?
tert-butylsulfanyl N-phenylpiperidine-1-carboximidothioate has a molecular weight of 308.52 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfanyl N-phenylpiperidine-1-carboximidothioate is sourced from PubChem (CID 604330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).