4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

C20H26FIN4OS — CID 120974042

IUPAC4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCS(=O)Cc1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1.I
InChIInChI=1S/C20H25FN4OS.HI/c1-27(26)15-17-4-2-16(3-5-17)14-23-20(22)25-12-10-24(11-13-25)19-8-6-18(21)7-9-19;/h2-9H,10-15H2,1H3,(H2,22,23);1H
InChIKeyJZMWEXLLQXFENJ-UHFFFAOYSA-N
MW516.42 g/mol
LogP2.96
Rot. Bonds5

About 4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 120974042) has the molecular formula C20H26FIN4OS and a molecular weight of 516.42 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID120974042
Molecular FormulaC20H26FIN4OS
Molecular Weight516.42 g/mol
Exact Mass516.09
IUPAC Name4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCS(=O)Cc1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1.I
InChIInChI=1S/C20H25FN4OS.HI/c1-27(26)15-17-4-2-16(3-5-17)14-23-20(22)25-12-10-24(11-13-25)19-8-6-18(21)7-9-19;/h2-9H,10-15H2,1H3,(H2,22,23);1H
InChIKeyJZMWEXLLQXFENJ-UHFFFAOYSA-N
XLogP2.96
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111030255
4-(4-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111042071
N'-[[4-(dimethylamino)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111033194
N'-[[4-(ethoxymethyl)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111054161
4-(4-fluorophenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111036569
4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111061352
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570
4-(4-fluorophenyl)-N'-[(1-methylsulfinylcyclobutyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 120672092
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide
CID 111025571
4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119117915
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111086665
4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111038776

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 120974042) is 4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is CS(=O)Cc1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1.I.
What is the InChIKey of 4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is JZMWEXLLQXFENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4OS.HI/c1-27(26)15-17-4-2-16(3-5-17)14-23-20(22)25-12-10-24(11-13-25)19-8-6-18(21)7-9-19;/h2-9H,10-15H2,1H3,(H2,22,23);1H.
What are the key properties of 4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide?
4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 516.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 120974042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).