N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide

C19H35IN4O2S — CID 119143257

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC=C(C)C/N=C(\NCC1CCS(=O)(=O)C1)N1CCC(N2CCCCC2)C1.I
InChIInChI=1S/C19H34N4O2S.HI/c1-16(2)12-20-19(21-13-17-7-11-26(24,25)15-17)23-10-6-18(14-23)22-8-4-3-5-9-22;/h17-18H,1,3-15H2,2H3,(H,20,21);1H
InChIKeyGLMWCUVRGIWABI-UHFFFAOYSA-N
MW510.49 g/mol
LogP2.12
Rot. Bonds5

About N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide

N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119143257) has the molecular formula C19H35IN4O2S and a molecular weight of 510.49 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119143257
Molecular FormulaC19H35IN4O2S
Molecular Weight510.49 g/mol
Exact Mass510.15
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC=C(C)C/N=C(\NCC1CCS(=O)(=O)C1)N1CCC(N2CCCCC2)C1.I
InChIInChI=1S/C19H34N4O2S.HI/c1-16(2)12-20-19(21-13-17-7-11-26(24,25)15-17)23-10-6-18(14-23)22-8-4-3-5-9-22;/h17-18H,1,3-15H2,2H3,(H,20,21);1H
InChIKeyGLMWCUVRGIWABI-UHFFFAOYSA-N
XLogP2.12
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 52.12
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;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'-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 119115524
N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119115525
2-[[(cyclohexylmethylamino)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110040689
1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine
CID 119115695
1-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine
CID 119129865
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-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144109
N'-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
CID 119130079
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110040694
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731568

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 119143257) is N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide is C=C(C)C/N=C(\NCC1CCS(=O)(=O)C1)N1CCC(N2CCCCC2)C1.I.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is GLMWCUVRGIWABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2S.HI/c1-16(2)12-20-19(21-13-17-7-11-26(24,25)15-17)23-10-6-18(14-23)22-8-4-3-5-9-22;/h17-18H,1,3-15H2,2H3,(H,20,21);1H.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 510.49 g/mol, XLogP of 2.12, 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]-N'-(2-methylprop-2-enyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119143257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).