N'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide

C16H30IN3O2S — CID 119130205

IUPACN'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
SMILESC=CCN/C(=N\CC1CCS(=O)(=O)C1)N1CC(C)CC(C)C1.I
InChIInChI=1S/C16H29N3O2S.HI/c1-4-6-17-16(19-10-13(2)8-14(3)11-19)18-9-15-5-7-22(20,21)12-15;/h4,13-15H,1,5-12H2,2-3H3,(H,17,18);1H
InChIKeyXCJPEUTUKCEZRK-UHFFFAOYSA-N
MW455.41 g/mol
LogP2.15
Rot. Bonds4

About N'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide

N'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 119130205) has the molecular formula C16H30IN3O2S and a molecular weight of 455.41 g/mol. Its IUPAC name is N'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
PubChem CID119130205
Molecular FormulaC16H30IN3O2S
Molecular Weight455.41 g/mol
Exact Mass455.11
IUPAC NameN'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
SMILESC=CCN/C(=N\CC1CCS(=O)(=O)C1)N1CC(C)CC(C)C1.I
InChIInChI=1S/C16H29N3O2S.HI/c1-4-6-17-16(19-10-13(2)8-14(3)11-19)18-9-15-5-7-22(20,21)12-15;/h4,13-15H,1,5-12H2,2-3H3,(H,17,18);1H
InChIKeyXCJPEUTUKCEZRK-UHFFFAOYSA-N
XLogP2.15
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
CID 119130079
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]-3-piperidin-1-yl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143095
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]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144109
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-prop-2-enyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119130788
N'-(cyclopropylmethyl)-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153504
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
CID 119132417
2-(3,5-dimethylpiperidin-1-yl)-2-oxo-N-prop-2-enylacetamide
CID 108520564
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165048
2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109484346
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731973

Frequently Asked Questions

What is the IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide (CID 119130205) is N'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide is C=CCN/C(=N\CC1CCS(=O)(=O)C1)N1CC(C)CC(C)C1.I.
What is the InChIKey of N'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is XCJPEUTUKCEZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2S.HI/c1-4-6-17-16(19-10-13(2)8-14(3)11-19)18-9-15-5-7-22(20,21)12-15;/h4,13-15H,1,5-12H2,2-3H3,(H,17,18);1H.
What are the key properties of N'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide?
N'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 455.41 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119130205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).