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

C17H28N4O2S2 — CID 111142968

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H28N4O2S2/c1-2-18-17(20-14-7-11-25(22,23)13-14)19-12-15(16-6-5-10-24-16)21-8-3-4-9-21/h5-6,10,14-15H,2-4,7-9,11-13H2,1H3,(H2,18,19,20)
InChIKeyHRRDMEQIMHOAAD-UHFFFAOYSA-N
MW384.57 g/mol
LogP1.63
Rot. Bonds6

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

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111142968) has the molecular formula C17H28N4O2S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111142968
Molecular FormulaC17H28N4O2S2
Molecular Weight384.57 g/mol
Exact Mass384.17
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H28N4O2S2/c1-2-18-17(20-14-7-11-25(22,23)13-14)19-12-15(16-6-5-10-24-16)21-8-3-4-9-21/h5-6,10,14-15H,2-4,7-9,11-13H2,1H3,(H2,18,19,20)
InChIKeyHRRDMEQIMHOAAD-UHFFFAOYSA-N
XLogP1.63
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110988881
1,3-diethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110924782
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111316497
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111142324
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111141626
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111966065
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111011780
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143099
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111142797
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111011828
2-cyclopentyl-N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111012300
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143681

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111142968) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is CCN/C(=N\CC(c1cccs1)N1CCCC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is HRRDMEQIMHOAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S2/c1-2-18-17(20-14-7-11-25(22,23)13-14)19-12-15(16-6-5-10-24-16)21-8-3-4-9-21/h5-6,10,14-15H,2-4,7-9,11-13H2,1H3,(H2,18,19,20).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 384.57 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111142968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).