2-ethyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

C18H31IN4OS — CID 109485118

IUPAC2-ethyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCC(c2ccco2)N2CCCC2)CCS1.I
InChIInChI=1S/C18H30N4OS.HI/c1-3-15-14-22(10-12-24-15)18(19-2)20-13-16(17-7-6-11-23-17)21-8-4-5-9-21;/h6-7,11,15-16H,3-5,8-10,12-14H2,1-2H3,(H,19,20);1H
InChIKeyVHQHOJZZVSDFHD-UHFFFAOYSA-N
MW478.44 g/mol
LogP3.44
Rot. Bonds5

About 2-ethyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

2-ethyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109485118) has the molecular formula C18H31IN4OS and a molecular weight of 478.44 g/mol. Its IUPAC name is 2-ethyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-ethyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109485118
Molecular FormulaC18H31IN4OS
Molecular Weight478.44 g/mol
Exact Mass478.13
IUPAC Name2-ethyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCC(c2ccco2)N2CCCC2)CCS1.I
InChIInChI=1S/C18H30N4OS.HI/c1-3-15-14-22(10-12-24-15)18(19-2)20-13-16(17-7-6-11-23-17)21-8-4-5-9-21;/h6-7,11,15-16H,3-5,8-10,12-14H2,1-2H3,(H,19,20);1H
InChIKeyVHQHOJZZVSDFHD-UHFFFAOYSA-N
XLogP3.44
TPSA44.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 53.44
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-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119114411
2-ethyl-N-[2-(furan-2-yl)ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485905
N,2-diethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485431
3-benzyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724655
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738364
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732603
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-(2,2-dicyclopropylethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111499884
2-ethyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485937
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 71931332
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377573
N,2-diethyl-N'-(furan-2-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486841

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-ethyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (CID 109485118) is 2-ethyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-ethyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-ethyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N/C)NCC(c2ccco2)N2CCCC2)CCS1.I.
What is the InChIKey of 2-ethyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is VHQHOJZZVSDFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS.HI/c1-3-15-14-22(10-12-24-15)18(19-2)20-13-16(17-7-6-11-23-17)21-8-4-5-9-21;/h6-7,11,15-16H,3-5,8-10,12-14H2,1-2H3,(H,19,20);1H.
What are the key properties of 2-ethyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
2-ethyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 478.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109485118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).