N'-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide

C18H33IN4O2S — CID 119143095

IUPACN'-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC=CCN/C(=N\CC1CCS(=O)(=O)C1)N1CCC(N2CCCCC2)C1.I
InChIInChI=1S/C18H32N4O2S.HI/c1-2-8-19-18(20-13-16-7-12-25(23,24)15-16)22-11-6-17(14-22)21-9-4-3-5-10-21;/h2,16-17H,1,3-15H2,(H,19,20);1H
InChIKeyIEEAXYWFAQMDHL-UHFFFAOYSA-N
MW496.46 g/mol
LogP1.73
Rot. Bonds5

About N'-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide

N'-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119143095) has the molecular formula C18H33IN4O2S and a molecular weight of 496.46 g/mol. Its IUPAC name is N'-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119143095
Molecular FormulaC18H33IN4O2S
Molecular Weight496.46 g/mol
Exact Mass496.14
IUPAC NameN'-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC=CCN/C(=N\CC1CCS(=O)(=O)C1)N1CCC(N2CCCCC2)C1.I
InChIInChI=1S/C18H32N4O2S.HI/c1-2-8-19-18(20-13-16-7-12-25(23,24)15-16)22-11-6-17(14-22)21-9-4-3-5-10-21;/h2,16-17H,1,3-15H2,(H,19,20);1H
InChIKeyIEEAXYWFAQMDHL-UHFFFAOYSA-N
XLogP1.73
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 51.73
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide
CID 119143096
N'-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
CID 119130079
N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143257
N'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
CID 119130205
N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-methylpropanoyl)-N-prop-2-enylpiperazine-1-carboximidamide
CID 119132430
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119130788
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144109
N-ethyl-N'-(oxolan-3-ylmethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143133
N'-(cyclohex-3-en-1-ylmethyl)-N-ethyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143218
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731973
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119143243
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
CID 119132417

Frequently Asked Questions

What is the IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide (CID 119143095) is N'-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide is C=CCN/C(=N\CC1CCS(=O)(=O)C1)N1CCC(N2CCCCC2)C1.I.
What is the InChIKey of N'-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is IEEAXYWFAQMDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S.HI/c1-2-8-19-18(20-13-16-7-12-25(23,24)15-16)22-11-6-17(14-22)21-9-4-3-5-10-21;/h2,16-17H,1,3-15H2,(H,19,20);1H.
What are the key properties of N'-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide?
N'-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 496.46 g/mol, XLogP of 1.73, 5 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]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119143095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).