4-(2-fluorophenyl)-N'-methyl-N-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide

C17H25FN4S — CID 111148893

IUPAC4-(2-fluorophenyl)-N'-methyl-N-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide
SMILESC=CCSCCN/C(=N\C)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H25FN4S/c1-3-13-23-14-8-20-17(19-2)22-11-9-21(10-12-22)16-7-5-4-6-15(16)18/h3-7H,1,8-14H2,2H3,(H,19,20)
InChIKeyWVXOWPFMNPZJPU-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.44
Rot. Bonds6

About 4-(2-fluorophenyl)-N'-methyl-N-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide

4-(2-fluorophenyl)-N'-methyl-N-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide (PubChem CID 111148893) has the molecular formula C17H25FN4S and a molecular weight of 336.48 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-N'-methyl-N-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-N'-methyl-N-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide
PubChem CID111148893
Molecular FormulaC17H25FN4S
Molecular Weight336.48 g/mol
Exact Mass336.18
IUPAC Name4-(2-fluorophenyl)-N'-methyl-N-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide
SMILESC=CCSCCN/C(=N\C)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H25FN4S/c1-3-13-23-14-8-20-17(19-2)22-11-9-21(10-12-22)16-7-5-4-6-15(16)18/h3-7H,1,8-14H2,2H3,(H,19,20)
InChIKeyWVXOWPFMNPZJPU-UHFFFAOYSA-N
XLogP2.44
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111149232
3-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N,N-dimethylpropanamide
CID 111148259
N-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111149105
4-(2-chlorophenyl)-N'-methyl-N-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111177513
4-(2-fluorophenyl)-N-[[3-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111148823
N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148849
4-(2-fluorophenyl)-N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]piperazine-1-carboximidamide
CID 111148441
4-(2-fluorophenyl)-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide
CID 111148895
4-(2-fluorophenyl)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-N'-methylpiperazine-1-carboximidamide
CID 111148387
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111510877
N'-methyl-3-(phenylsulfanylmethyl)-N-(2-prop-2-enylsulfanylethyl)pyrrolidine-1-carboximidamide
CID 111749150
4-(2-fluorophenyl)-N'-methyl-N-(2-methylcyclopropyl)piperazine-1-carboximidamide
CID 111148397

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-N'-methyl-N-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide?
The IUPAC name of 4-(2-fluorophenyl)-N'-methyl-N-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide (CID 111148893) is 4-(2-fluorophenyl)-N'-methyl-N-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-fluorophenyl)-N'-methyl-N-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-fluorophenyl)-N'-methyl-N-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide is C=CCSCCN/C(=N\C)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-(2-fluorophenyl)-N'-methyl-N-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide?
The InChIKey is WVXOWPFMNPZJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4S/c1-3-13-23-14-8-20-17(19-2)22-11-9-21(10-12-22)16-7-5-4-6-15(16)18/h3-7H,1,8-14H2,2H3,(H,19,20).
What are the key properties of 4-(2-fluorophenyl)-N'-methyl-N-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide?
4-(2-fluorophenyl)-N'-methyl-N-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide has a molecular weight of 336.48 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-N'-methyl-N-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111148893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).