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

C13H15F3IN2S- — CID 45108806

IUPACmethyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide
SMILESCS/C(=N\c1ccccc1C(F)(F)F)N1CCCC1.[I-]
InChIInChI=1S/C13H15F3N2S.HI/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;1H/p-1/b17-12-;
InChIKeyHSEYRLIUFGSTCC-HBPAQXCTSA-M
MW415.24 g/mol
LogP1.16
Rot. Bonds1

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

methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide (PubChem CID 45108806) has the molecular formula C13H15F3IN2S- and a molecular weight of 415.24 g/mol. Its IUPAC name is methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide.

Molecular Properties

Compound Namemethyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide
PubChem CID45108806
Molecular FormulaC13H15F3IN2S-
Molecular Weight415.24 g/mol
Exact Mass415.00
IUPAC Namemethyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide
SMILESCS/C(=N\c1ccccc1C(F)(F)F)N1CCCC1.[I-]
InChIInChI=1S/C13H15F3N2S.HI/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;1H/p-1/b17-12-;
InChIKeyHSEYRLIUFGSTCC-HBPAQXCTSA-M
XLogP1.16
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 51.16
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide?
The IUPAC name of methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide (CID 45108806) is methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide.
What is the SMILES notation for methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide?
The canonical SMILES for methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide is CS/C(=N\c1ccccc1C(F)(F)F)N1CCCC1.[I-].
What is the InChIKey of methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide?
The InChIKey is HSEYRLIUFGSTCC-HBPAQXCTSA-M. The full InChI is InChI=1S/C13H15F3N2S.HI/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;1H/p-1/b17-12-;.
What are the key properties of methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide?
methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide has a molecular weight of 415.24 g/mol, XLogP of 1.16, 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 iodide is sourced from PubChem (CID 45108806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).