2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C14H24IN3O3S — CID 111354873

IUPAC2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)NCCc1ccco1.I
InChIInChI=1S/C14H23N3O3S.HI/c1-2-15-14(16-7-5-13-4-3-8-20-13)17-10-12-6-9-21(18,19)11-12;/h3-4,8,12H,2,5-7,9-11H2,1H3,(H2,15,16,17);1H
InChIKeyGZQAHHISWJQFRD-UHFFFAOYSA-N
MW441.34 g/mol
LogP1.43
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111354873) has the molecular formula C14H24IN3O3S and a molecular weight of 441.34 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111354873
Molecular FormulaC14H24IN3O3S
Molecular Weight441.34 g/mol
Exact Mass441.06
IUPAC Name2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)NCCc1ccco1.I
InChIInChI=1S/C14H23N3O3S.HI/c1-2-15-14(16-7-5-13-4-3-8-20-13)17-10-12-6-9-21(18,19)11-12;/h3-4,8,12H,2,5-7,9-11H2,1H3,(H2,15,16,17);1H
InChIKeyGZQAHHISWJQFRD-UHFFFAOYSA-N
XLogP1.43
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 51.43
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

2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134387
2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110061587
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111838870
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128616
1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine
CID 111766749
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide
CID 111390118
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559928
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277360
1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111766734
1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine
CID 111246213
1-butan-2-yl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842137
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111624065

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 111354873) is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1CCS(=O)(=O)C1)NCCc1ccco1.I.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is GZQAHHISWJQFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S.HI/c1-2-15-14(16-7-5-13-4-3-8-20-13)17-10-12-6-9-21(18,19)11-12;/h3-4,8,12H,2,5-7,9-11H2,1H3,(H2,15,16,17);1H.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 441.34 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111354873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).