N-ethyl-4-(furan-2-carbonyl)-N'-(thian-4-ylmethyl)piperazine-1-carboximidamide;hydroiodide

C18H29IN4O2S — CID 119157846

IUPACN-ethyl-4-(furan-2-carbonyl)-N'-(thian-4-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCSCC1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C18H28N4O2S.HI/c1-2-19-18(20-14-15-5-12-25-13-6-15)22-9-7-21(8-10-22)17(23)16-4-3-11-24-16;/h3-4,11,15H,2,5-10,12-14H2,1H3,(H,19,20);1H
InChIKeyPJFYRERXFDYVGG-UHFFFAOYSA-N
MW492.43 g/mol
LogP2.76
Rot. Bonds4

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

N-ethyl-4-(furan-2-carbonyl)-N'-(thian-4-ylmethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 119157846) has the molecular formula C18H29IN4O2S and a molecular weight of 492.43 g/mol. Its IUPAC name is N-ethyl-4-(furan-2-carbonyl)-N'-(thian-4-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(furan-2-carbonyl)-N'-(thian-4-ylmethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID119157846
Molecular FormulaC18H29IN4O2S
Molecular Weight492.43 g/mol
Exact Mass492.11
IUPAC NameN-ethyl-4-(furan-2-carbonyl)-N'-(thian-4-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCSCC1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C18H28N4O2S.HI/c1-2-19-18(20-14-15-5-12-25-13-6-15)22-9-7-21(8-10-22)17(23)16-4-3-11-24-16;/h3-4,11,15H,2,5-10,12-14H2,1H3,(H,19,20);1H
InChIKeyPJFYRERXFDYVGG-UHFFFAOYSA-N
XLogP2.76
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 52.76
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-ethyl-4-(furan-2-carbonyl)-N'-[(4-methylcyclohexyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166352
N-ethyl-4-(furan-2-carbonyl)-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166648
N'-(2-cyclohexylethyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167054
N'-(2,2-dimethylpropyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119130492
N-ethyl-4-(furan-2-carbonyl)-N'-(2-methylpropyl)piperazine-1-carboximidamide
CID 111168751
N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166082
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166610
N-ethyl-4-(furan-2-carbonyl)-N'-pentylpiperazine-1-carboximidamide
CID 111166041
N-ethyl-4-(furan-2-carbonyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166486
N-ethyl-4-(furan-2-carbonyl)-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111168186
N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119156821
N'-(4-ethoxybutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167864

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-(thian-4-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-(thian-4-ylmethyl)piperazine-1-carboximidamide;hydroiodide (CID 119157846) is N-ethyl-4-(furan-2-carbonyl)-N'-(thian-4-ylmethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(furan-2-carbonyl)-N'-(thian-4-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(furan-2-carbonyl)-N'-(thian-4-ylmethyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCSCC1)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N-ethyl-4-(furan-2-carbonyl)-N'-(thian-4-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is PJFYRERXFDYVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S.HI/c1-2-19-18(20-14-15-5-12-25-13-6-15)22-9-7-21(8-10-22)17(23)16-4-3-11-24-16;/h3-4,11,15H,2,5-10,12-14H2,1H3,(H,19,20);1H.
What are the key properties of N-ethyl-4-(furan-2-carbonyl)-N'-(thian-4-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(furan-2-carbonyl)-N'-(thian-4-ylmethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 492.43 g/mol, XLogP of 2.76, 4 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'-(thian-4-ylmethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119157846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).