1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine

C14H23N3O3S — CID 111766749

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine
SMILESCCC/N=C(\NCCc1ccco1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H23N3O3S/c1-2-7-15-14(16-8-5-13-4-3-9-20-13)17-12-6-10-21(18,19)11-12/h3-4,9,12H,2,5-8,10-11H2,1H3,(H2,15,16,17)
InChIKeyHQLIOAHUMSCHPT-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.95
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine

1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine (PubChem CID 111766749) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine
PubChem CID111766749
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine
SMILESCCC/N=C(\NCCc1ccco1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H23N3O3S/c1-2-7-15-14(16-8-5-13-4-3-9-20-13)17-12-6-10-21(18,19)11-12/h3-4,9,12H,2,5-8,10-11H2,1H3,(H2,15,16,17)
InChIKeyHQLIOAHUMSCHPT-UHFFFAOYSA-N
XLogP0.95
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.95
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'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111766734
1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]-2-propylguanidine;hydroiodide
CID 110059677
1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111141706
1-[2-(furan-2-yl)ethyl]-2-propyl-3-(thian-3-yl)guanidine
CID 110056760
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine
CID 110054598
1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine;hydroiodide
CID 110056465
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine
CID 110055948
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354873
1-[2-(furan-2-yl)ethyl]-2-propyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 110054153
1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111766770
1-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-propylguanidine
CID 110054476
4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide
CID 110054981

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine (CID 111766749) is 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine is CCC/N=C(\NCCc1ccco1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine?
The InChIKey is HQLIOAHUMSCHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-2-7-15-14(16-8-5-13-4-3-9-20-13)17-12-6-10-21(18,19)11-12/h3-4,9,12H,2,5-8,10-11H2,1H3,(H2,15,16,17).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine?
1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine has a molecular weight of 313.42 g/mol, XLogP of 0.95, 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-[2-(furan-2-yl)ethyl]-2-propylguanidine is sourced from PubChem (CID 111766749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).