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

C15H26IN3O3S — CID 111766734

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)C/N=C(\NCCc1ccco1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H25N3O3S.HI/c1-12(2)10-17-15(16-7-5-14-4-3-8-21-14)18-13-6-9-22(19,20)11-13;/h3-4,8,12-13H,5-7,9-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyZOVOTHDRVPLPIN-UHFFFAOYSA-N
MW455.36 g/mol
LogP1.82
Rot. Bonds6

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

1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111766734) has the molecular formula C15H26IN3O3S and a molecular weight of 455.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111766734
Molecular FormulaC15H26IN3O3S
Molecular Weight455.36 g/mol
Exact Mass455.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)C/N=C(\NCCc1ccco1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H25N3O3S.HI/c1-12(2)10-17-15(16-7-5-14-4-3-8-21-14)18-13-6-9-22(19,20)11-13;/h3-4,8,12-13H,5-7,9-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyZOVOTHDRVPLPIN-UHFFFAOYSA-N
XLogP1.82
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 51.82
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

1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine
CID 111766749
1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111141706
1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 110056458
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
CID 110054786
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354873
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715828
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111777355
1-(2-bicyclo[2.2.1]heptanyl)-3-(1,1-dioxothiolan-3-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111766770
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110991950
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938471
2-[[[2-(furan-2-yl)ethylamino]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907088
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl(furan-2-ylmethyl)amino]propanamide
CID 124839669

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide (CID 111766734) is 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide is CC(C)C/N=C(\NCCc1ccco1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is ZOVOTHDRVPLPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S.HI/c1-12(2)10-17-15(16-7-5-14-4-3-8-21-14)18-13-6-9-22(19,20)11-13;/h3-4,8,12-13H,5-7,9-11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 455.36 g/mol, XLogP of 1.82, 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-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111766734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).