N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

C16H24FIN4O2S — CID 111045921

IUPACN'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1CCS(=O)(=O)C1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN4O2S.HI/c17-14-1-3-15(4-2-14)20-6-8-21(9-7-20)16(18)19-11-13-5-10-24(22,23)12-13;/h1-4,13H,5-12H2,(H2,18,19);1H
InChIKeyNOZVZRBAGVGRKB-UHFFFAOYSA-N
MW482.36 g/mol
LogP1.32
Rot. Bonds3

About N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111045921) has the molecular formula C16H24FIN4O2S and a molecular weight of 482.36 g/mol. Its IUPAC name is N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111045921
Molecular FormulaC16H24FIN4O2S
Molecular Weight482.36 g/mol
Exact Mass482.06
IUPAC NameN'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1CCS(=O)(=O)C1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN4O2S.HI/c17-14-1-3-15(4-2-14)20-6-8-21(9-7-20)16(18)19-11-13-5-10-24(22,23)12-13;/h1-4,13H,5-12H2,(H2,18,19);1H
InChIKeyNOZVZRBAGVGRKB-UHFFFAOYSA-N
XLogP1.32
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165048
4-(4-fluorophenyl)-N'-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111077564
4-(4-fluorophenyl)-N'-[(4-methoxycyclohexyl)methyl]piperazine-1-carboximidamide
CID 119148519
4-(4-fluorophenyl)-N'-(oxan-3-ylmethyl)piperazine-1-carboximidamide
CID 119119749
N'-[(4-cyanocyclohexyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 120727905
4-(4-fluorophenyl)-N'-[(2-hydroxycyclopentyl)methyl]piperazine-1-carboximidamide
CID 111802822
N'-(1,4-dioxan-2-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119119468
4-(4-fluorophenyl)-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119120036
N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111084722
4-(4-fluorophenyl)-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111803667
4-(4-fluorophenyl)-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide
CID 119120037
N'-(2-chloroprop-2-enyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119147921

Frequently Asked Questions

What is the IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (CID 111045921) is N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CC1CCS(=O)(=O)C1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is NOZVZRBAGVGRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O2S.HI/c17-14-1-3-15(4-2-14)20-6-8-21(9-7-20)16(18)19-11-13-5-10-24(22,23)12-13;/h1-4,13H,5-12H2,(H2,18,19);1H.
What are the key properties of N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 482.36 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111045921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).