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

C18H28FIN4O2S — CID 111165048

IUPACN'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C18H27FN4O2S.HI/c1-2-20-18(21-13-15-7-12-26(24,25)14-15)23-10-8-22(9-11-23)17-5-3-16(19)4-6-17;/h3-6,15H,2,7-14H2,1H3,(H,20,21);1H
InChIKeyLFVXYDXAUIBTIK-UHFFFAOYSA-N
MW510.42 g/mol
LogP1.97
Rot. Bonds4

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

N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111165048) has the molecular formula C18H28FIN4O2S and a molecular weight of 510.42 g/mol. Its IUPAC name is N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111165048
Molecular FormulaC18H28FIN4O2S
Molecular Weight510.42 g/mol
Exact Mass510.10
IUPAC NameN'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C18H27FN4O2S.HI/c1-2-20-18(21-13-15-7-12-26(24,25)14-15)23-10-8-22(9-11-23)17-5-3-16(19)4-6-17;/h3-6,15H,2,7-14H2,1H3,(H,20,21);1H
InChIKeyLFVXYDXAUIBTIK-UHFFFAOYSA-N
XLogP1.97
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 51.97
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'-(cyclopropylmethyl)-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165188
N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111045921
4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 111177360
N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165694
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220795
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165408
N-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111165912
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
CID 119132417
N'-(cyclopropylmethyl)-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962040
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144109
methyl 3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111165026
N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165006

Frequently Asked Questions

What is the IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (CID 111165048) is N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCS(=O)(=O)C1)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is LFVXYDXAUIBTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O2S.HI/c1-2-20-18(21-13-15-7-12-26(24,25)14-15)23-10-8-22(9-11-23)17-5-3-16(19)4-6-17;/h3-6,15H,2,7-14H2,1H3,(H,20,21);1H.
What are the key properties of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 1.97, 4 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]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111165048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).