methyl N-[3,5-bis(trifluoromethyl)phenyl]piperidine-1-carboximidothioate

C15H16F6N2S — CID 2804517

IUPACmethyl N-[3,5-bis(trifluoromethyl)phenyl]piperidine-1-carboximidothioate
SMILESCS/C(=N\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C15H16F6N2S/c1-24-13(23-5-3-2-4-6-23)22-12-8-10(14(16,17)18)7-11(9-12)15(19,20)21/h7-9H,2-6H2,1H3/b22-13-
InChIKeyIWHBZKBSLOXOOX-XKZIYDEJSA-N
MW370.36 g/mol
LogP5.56
Rot. Bonds1

About methyl N-[3,5-bis(trifluoromethyl)phenyl]piperidine-1-carboximidothioate

methyl N-[3,5-bis(trifluoromethyl)phenyl]piperidine-1-carboximidothioate (PubChem CID 2804517) has the molecular formula C15H16F6N2S and a molecular weight of 370.36 g/mol. Its IUPAC name is methyl N-[3,5-bis(trifluoromethyl)phenyl]piperidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl N-[3,5-bis(trifluoromethyl)phenyl]piperidine-1-carboximidothioate
PubChem CID2804517
Molecular FormulaC15H16F6N2S
Molecular Weight370.36 g/mol
Exact Mass370.09
IUPAC Namemethyl N-[3,5-bis(trifluoromethyl)phenyl]piperidine-1-carboximidothioate
SMILESCS/C(=N\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C15H16F6N2S/c1-24-13(23-5-3-2-4-6-23)22-12-8-10(14(16,17)18)7-11(9-12)15(19,20)21/h7-9H,2-6H2,1H3/b22-13-
InChIKeyIWHBZKBSLOXOOX-XKZIYDEJSA-N
XLogP5.56
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.36
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[3,5-bis(trifluoromethyl)phenyl]piperidine-1-carboximidothioate?
The IUPAC name of methyl N-[3,5-bis(trifluoromethyl)phenyl]piperidine-1-carboximidothioate (CID 2804517) is methyl N-[3,5-bis(trifluoromethyl)phenyl]piperidine-1-carboximidothioate.
What is the SMILES notation for methyl N-[3,5-bis(trifluoromethyl)phenyl]piperidine-1-carboximidothioate?
The canonical SMILES for methyl N-[3,5-bis(trifluoromethyl)phenyl]piperidine-1-carboximidothioate is CS/C(=N\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCCC1.
What is the InChIKey of methyl N-[3,5-bis(trifluoromethyl)phenyl]piperidine-1-carboximidothioate?
The InChIKey is IWHBZKBSLOXOOX-XKZIYDEJSA-N. The full InChI is InChI=1S/C15H16F6N2S/c1-24-13(23-5-3-2-4-6-23)22-12-8-10(14(16,17)18)7-11(9-12)15(19,20)21/h7-9H,2-6H2,1H3/b22-13-.
What are the key properties of methyl N-[3,5-bis(trifluoromethyl)phenyl]piperidine-1-carboximidothioate?
methyl N-[3,5-bis(trifluoromethyl)phenyl]piperidine-1-carboximidothioate has a molecular weight of 370.36 g/mol, XLogP of 5.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3,5-bis(trifluoromethyl)phenyl]piperidine-1-carboximidothioate is sourced from PubChem (CID 2804517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).