1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide

C17H35IN4O2S — CID 111142164

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)C(CN/C(=N\C)NC1CCS(=O)(=O)C1)N1CCCC1.I
InChIInChI=1S/C17H34N4O2S.HI/c1-4-14(5-2)16(21-9-6-7-10-21)12-19-17(18-3)20-15-8-11-24(22,23)13-15;/h14-16H,4-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyQLRIBSLRYAMXQZ-UHFFFAOYSA-N
MW486.46 g/mol
LogP1.86
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide (PubChem CID 111142164) has the molecular formula C17H35IN4O2S and a molecular weight of 486.46 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide
PubChem CID111142164
Molecular FormulaC17H35IN4O2S
Molecular Weight486.46 g/mol
Exact Mass486.15
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)C(CN/C(=N\C)NC1CCS(=O)(=O)C1)N1CCCC1.I
InChIInChI=1S/C17H34N4O2S.HI/c1-4-14(5-2)16(21-9-6-7-10-21)12-19-17(18-3)20-15-8-11-24(22,23)13-15;/h14-16H,4-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyQLRIBSLRYAMXQZ-UHFFFAOYSA-N
XLogP1.86
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 51.86
H-Bond Donors ≤ 52
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

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111141754
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111140571
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111141084
1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141756
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438261
1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142706
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111140754
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111141085
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141266
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125796
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111141941
1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111143472

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide (CID 111142164) is 1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide is CCC(CC)C(CN/C(=N\C)NC1CCS(=O)(=O)C1)N1CCCC1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide?
The InChIKey is QLRIBSLRYAMXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2S.HI/c1-4-14(5-2)16(21-9-6-7-10-21)12-19-17(18-3)20-15-8-11-24(22,23)13-15;/h14-16H,4-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide has a molecular weight of 486.46 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111142164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).