4-(furan-2-carbonyl)-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboximidamide;hydroiodide

C14H20F3IN4O2S — CID 119130496

IUPAC4-(furan-2-carbonyl)-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCSC(F)(F)F)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C14H19F3N4O2S.HI/c1-18-13(19-4-10-24-14(15,16)17)21-7-5-20(6-8-21)12(22)11-3-2-9-23-11;/h2-3,9H,4-8,10H2,1H3,(H,18,19);1H
InChIKeyILBAONVTXHRNNL-UHFFFAOYSA-N
MW492.31 g/mol
LogP2.48
Rot. Bonds4

About 4-(furan-2-carbonyl)-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboximidamide;hydroiodide

4-(furan-2-carbonyl)-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 119130496) has the molecular formula C14H20F3IN4O2S and a molecular weight of 492.31 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(furan-2-carbonyl)-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID119130496
Molecular FormulaC14H20F3IN4O2S
Molecular Weight492.31 g/mol
Exact Mass492.03
IUPAC Name4-(furan-2-carbonyl)-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCSC(F)(F)F)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C14H19F3N4O2S.HI/c1-18-13(19-4-10-24-14(15,16)17)21-7-5-20(6-8-21)12(22)11-3-2-9-23-11;/h2-3,9H,4-8,10H2,1H3,(H,18,19);1H
InChIKeyILBAONVTXHRNNL-UHFFFAOYSA-N
XLogP2.48
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-butyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166854
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168514
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168515
N-[2-[benzyl(methyl)amino]ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167108
4-(furan-2-carbonyl)-N'-methyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboximidamide
CID 119130385
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111166347
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168602
2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylacetamide
CID 119130465
N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166410
N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166886
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111167314

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 119130496) is 4-(furan-2-carbonyl)-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(furan-2-carbonyl)-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(furan-2-carbonyl)-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCSC(F)(F)F)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of 4-(furan-2-carbonyl)-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ILBAONVTXHRNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2S.HI/c1-18-13(19-4-10-24-14(15,16)17)21-7-5-20(6-8-21)12(22)11-3-2-9-23-11;/h2-3,9H,4-8,10H2,1H3,(H,18,19);1H.
What are the key properties of 4-(furan-2-carbonyl)-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboximidamide;hydroiodide?
4-(furan-2-carbonyl)-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 492.31 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-carbonyl)-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119130496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).