1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine

C14H28N4O2S — CID 111140751

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCCN1CCCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H28N4O2S/c1-2-15-14(17-13-6-11-21(19,20)12-13)16-7-5-10-18-8-3-4-9-18/h13H,2-12H2,1H3,(H2,15,16,17)
InChIKeyCIZOHZTYZQHHMP-UHFFFAOYSA-N
MW316.47 g/mol
LogP0.21
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 111140751) has the molecular formula C14H28N4O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID111140751
Molecular FormulaC14H28N4O2S
Molecular Weight316.47 g/mol
Exact Mass316.19
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCCN1CCCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H28N4O2S/c1-2-15-14(17-13-6-11-21(19,20)12-13)16-7-5-10-18-8-3-4-9-18/h13H,2-12H2,1H3,(H2,15,16,17)
InChIKeyCIZOHZTYZQHHMP-UHFFFAOYSA-N
XLogP0.21
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143011
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111142673
2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792455
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111141576
2-(4,4-dimethylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111772379
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111141957
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111142990
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
CID 111143342
2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141168
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-indol-1-ylpropyl)guanidine
CID 111141217

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine (CID 111140751) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine is CCN/C(=N\CCCN1CCCC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is CIZOHZTYZQHHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2S/c1-2-15-14(17-13-6-11-21(19,20)12-13)16-7-5-10-18-8-3-4-9-18/h13H,2-12H2,1H3,(H2,15,16,17).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 316.47 g/mol, XLogP of 0.21, 6 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-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111140751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).