methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate

C13H15F3N2S — CID 2804508

IUPACmethyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate
SMILESCS/C(=N\c1ccccc1C(F)(F)F)N1CCCC1
InChIInChI=1S/C13H15F3N2S/c1-19-12(18-8-4-5-9-18)17-11-7-3-2-6-10(11)13(14,15)16/h2-3,6-7H,4-5,8-9H2,1H3/b17-12-
InChIKeyDIWNTSVZWNFYJZ-ATVHPVEESA-N
MW288.34 g/mol
LogP4.15
Rot. Bonds1

About methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate

methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate (PubChem CID 2804508) has the molecular formula C13H15F3N2S and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate
PubChem CID2804508
Molecular FormulaC13H15F3N2S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Namemethyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate
SMILESCS/C(=N\c1ccccc1C(F)(F)F)N1CCCC1
InChIInChI=1S/C13H15F3N2S/c1-19-12(18-8-4-5-9-18)17-11-7-3-2-6-10(11)13(14,15)16/h2-3,6-7H,4-5,8-9H2,1H3/b17-12-
InChIKeyDIWNTSVZWNFYJZ-ATVHPVEESA-N
XLogP4.15
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 54.15
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-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate?
The IUPAC name of methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate (CID 2804508) is methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate.
What is the SMILES notation for methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate?
The canonical SMILES for methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate is CS/C(=N\c1ccccc1C(F)(F)F)N1CCCC1.
What is the InChIKey of methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate?
The InChIKey is DIWNTSVZWNFYJZ-ATVHPVEESA-N. The full InChI is InChI=1S/C13H15F3N2S/c1-19-12(18-8-4-5-9-18)17-11-7-3-2-6-10(11)13(14,15)16/h2-3,6-7H,4-5,8-9H2,1H3/b17-12-.
What are the key properties of methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate?
methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate has a molecular weight of 288.34 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate is sourced from PubChem (CID 2804508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).