methyl N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide

C13H15F3IN2S- — CID 45108420

IUPACmethyl N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide
SMILESCS/C(=N\c1cccc(C(F)(F)F)c1)N1CCCC1.[I-]
InChIInChI=1S/C13H15F3N2S.HI/c1-19-12(18-7-2-3-8-18)17-11-6-4-5-10(9-11)13(14,15)16;/h4-6,9H,2-3,7-8H2,1H3;1H/p-1/b17-12-;
InChIKeyOMFIGLOYECCBMB-HBPAQXCTSA-M
MW415.24 g/mol
LogP1.16
Rot. Bonds1

About methyl N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide

methyl N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide (PubChem CID 45108420) has the molecular formula C13H15F3IN2S- and a molecular weight of 415.24 g/mol. Its IUPAC name is methyl N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide.

Molecular Properties

Compound Namemethyl N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide
PubChem CID45108420
Molecular FormulaC13H15F3IN2S-
Molecular Weight415.24 g/mol
Exact Mass415.00
IUPAC Namemethyl N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide
SMILESCS/C(=N\c1cccc(C(F)(F)F)c1)N1CCCC1.[I-]
InChIInChI=1S/C13H15F3N2S.HI/c1-19-12(18-7-2-3-8-18)17-11-6-4-5-10(9-11)13(14,15)16;/h4-6,9H,2-3,7-8H2,1H3;1H/p-1/b17-12-;
InChIKeyOMFIGLOYECCBMB-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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Related Compounds

4-methyl-N-(2-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 16196028
methyl N-[3,5-bis(trifluoromethyl)phenyl]piperidine-1-carboximidothioate
CID 2804517
3-Ethyl-4-methyl-2-{[3-(trifluoromethyl)phenyl]azamethylene}-1,3-thiazoline
CID 741664
methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate
CID 2804508
methyl N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate
CID 2804513
3-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine
CID 4846637
N-(2-fluorophenyl)-3-propyl-1,3-thiazolidin-2-imine
CID 4846656
methyl N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide
CID 45108806
5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 383597
[5-Methyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]cyanamide
CID 15451823
3-ethyl-4-(4-fluorophenyl)-N-phenyl-1,3-thiazol-2-imine
CID 5245414
3-Cyclopropyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 139220989

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide?
The IUPAC name of methyl N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide (CID 45108420) is methyl N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide.
What is the SMILES notation for methyl N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide?
The canonical SMILES for methyl N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide is CS/C(=N\c1cccc(C(F)(F)F)c1)N1CCCC1.[I-].
What is the InChIKey of methyl N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide?
The InChIKey is OMFIGLOYECCBMB-HBPAQXCTSA-M. The full InChI is InChI=1S/C13H15F3N2S.HI/c1-19-12(18-7-2-3-8-18)17-11-6-4-5-10(9-11)13(14,15)16;/h4-6,9H,2-3,7-8H2,1H3;1H/p-1/b17-12-;.
What are the key properties of methyl N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide?
methyl N-[3-(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-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidothioate iodide is sourced from PubChem (CID 45108420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).