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

C16H26IN3O3S — CID 119139258

IUPAC1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESI.O=S1(=O)CCC(CN/C(=N\Cc2ccco2)NC2CCCC2)C1
InChIInChI=1S/C16H25N3O3S.HI/c20-23(21)9-7-13(12-23)10-17-16(19-14-4-1-2-5-14)18-11-15-6-3-8-22-15;/h3,6,8,13-14H,1-2,4-5,7,9-12H2,(H2,17,18,19);1H
InChIKeyZMCGIYWJPQSNLY-UHFFFAOYSA-N
MW467.37 g/mol
LogP2.31
Rot. Bonds5

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

1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 119139258) has the molecular formula C16H26IN3O3S and a molecular weight of 467.37 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
PubChem CID119139258
Molecular FormulaC16H26IN3O3S
Molecular Weight467.37 g/mol
Exact Mass467.07
IUPAC Name1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESI.O=S1(=O)CCC(CN/C(=N\Cc2ccco2)NC2CCCC2)C1
InChIInChI=1S/C16H25N3O3S.HI/c20-23(21)9-7-13(12-23)10-17-16(19-14-4-1-2-5-14)18-11-15-6-3-8-22-15;/h3,6,8,13-14H,1-2,4-5,7,9-12H2,(H2,17,18,19);1H
InChIKeyZMCGIYWJPQSNLY-UHFFFAOYSA-N
XLogP2.31
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 52.31
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-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 119148764
2-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 119148761
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938471
1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 119150873
1-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)guanidine
CID 119115695
2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 119148888
1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111141706
1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-(furan-2-ylmethyl)urea
CID 51084236
2-benzyl-1-cyclohexyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 110954212
1-cyclopentyl-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110991138
3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111140872
1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111766734

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide (CID 119139258) is 1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide is I.O=S1(=O)CCC(CN/C(=N\Cc2ccco2)NC2CCCC2)C1.
What is the InChIKey of 1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is ZMCGIYWJPQSNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S.HI/c20-23(21)9-7-13(12-23)10-17-16(19-14-4-1-2-5-14)18-11-15-6-3-8-22-15;/h3,6,8,13-14H,1-2,4-5,7,9-12H2,(H2,17,18,19);1H.
What are the key properties of 1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide?
1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 467.37 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119139258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).