1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine

C15H20N4O3S2 — CID 111141201

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N4O3S2/c1-2-16-15(19-11-5-7-24(20,21)10-11)17-8-12-9-22-14(18-12)13-4-3-6-23-13/h3-4,6,9,11H,2,5,7-8,10H2,1H3,(H2,16,17,19)
InChIKeyGTYMFFGSNYJSQF-UHFFFAOYSA-N
MW368.48 g/mol
LogP1.65
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111141201) has the molecular formula C15H20N4O3S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111141201
Molecular FormulaC15H20N4O3S2
Molecular Weight368.48 g/mol
Exact Mass368.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N4O3S2/c1-2-16-15(19-11-5-7-24(20,21)10-11)17-8-12-9-22-14(18-12)13-4-3-6-23-13/h3-4,6,9,11H,2,5,7-8,10H2,1H3,(H2,16,17,19)
InChIKeyGTYMFFGSNYJSQF-UHFFFAOYSA-N
XLogP1.65
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111141896
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 110985882
1-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914036
1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111000997
1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111161034
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111393108
1-(3-ethoxypropyl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111224544
1-[[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571965
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111611467
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111142968
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111674190
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111954766

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine (CID 111141201) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1coc(-c2cccs2)n1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is GTYMFFGSNYJSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S2/c1-2-16-15(19-11-5-7-24(20,21)10-11)17-8-12-9-22-14(18-12)13-4-3-6-23-13/h3-4,6,9,11H,2,5,7-8,10H2,1H3,(H2,16,17,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 368.48 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111141201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).