N-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide

C17H27IN4O2S — CID 111169001

IUPACN-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC=CCSCC/N=C(\NCC)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C17H26N4O2S.HI/c1-3-13-24-14-7-19-17(18-4-2)21-10-8-20(9-11-21)16(22)15-6-5-12-23-15;/h3,5-6,12H,1,4,7-11,13-14H2,2H3,(H,18,19);1H
InChIKeySGPRRRZZEDDRNK-UHFFFAOYSA-N
MW478.40 g/mol
LogP2.54
Rot. Bonds7

About N-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111169001) has the molecular formula C17H27IN4O2S and a molecular weight of 478.40 g/mol. Its IUPAC name is N-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111169001
Molecular FormulaC17H27IN4O2S
Molecular Weight478.40 g/mol
Exact Mass478.09
IUPAC NameN-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC=CCSCC/N=C(\NCC)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C17H26N4O2S.HI/c1-3-13-24-14-7-19-17(18-4-2)21-10-8-20(9-11-21)16(22)15-6-5-12-23-15;/h3,5-6,12H,1,4,7-11,13-14H2,2H3,(H,18,19);1H
InChIKeySGPRRRZZEDDRNK-UHFFFAOYSA-N
XLogP2.54
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 52.54
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166082
N-ethyl-4-(furan-2-carbonyl)-N'-pentylpiperazine-1-carboximidamide
CID 111166041
N-ethyl-4-(furan-2-carbonyl)-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 111166993
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166610
N-ethyl-4-(furan-2-carbonyl)-N'-(3-phenylpropyl)piperazine-1-carboximidamide
CID 111166833
N'-(2,2-dimethylpropyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119130492
N-ethyl-4-(furan-2-carbonyl)-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide
CID 111167237
N-ethyl-4-(furan-2-carbonyl)-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111168186
N'-(2-cyclohexylethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167054
N'-(4-ethoxybutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167864
N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111166424
N-ethyl-4-(furan-2-carbonyl)-N'-(2-methylpropyl)piperazine-1-carboximidamide
CID 111168751

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide (CID 111169001) is N-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide is C=CCSCC/N=C(\NCC)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is SGPRRRZZEDDRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S.HI/c1-3-13-24-14-7-19-17(18-4-2)21-10-8-20(9-11-21)16(22)15-6-5-12-23-15;/h3,5-6,12H,1,4,7-11,13-14H2,2H3,(H,18,19);1H.
What are the key properties of N-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 478.40 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111169001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).