2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

C17H28IN3O3S — CID 111277360

IUPAC2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C17H27N3O3S.HI/c1-3-18-17(20-12-15-8-11-24(21,22)13-15)19-9-10-23-16-6-4-14(2)5-7-16;/h4-7,15H,3,8-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyVOMLCVFLZCFXQO-UHFFFAOYSA-N
MW481.40 g/mol
LogP1.98
Rot. Bonds7

About 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111277360) has the molecular formula C17H28IN3O3S and a molecular weight of 481.40 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111277360
Molecular FormulaC17H28IN3O3S
Molecular Weight481.40 g/mol
Exact Mass481.09
IUPAC Name2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C17H27N3O3S.HI/c1-3-18-17(20-12-15-8-11-24(21,22)13-15)19-9-10-23-16-6-4-14(2)5-7-16;/h4-7,15H,3,8-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyVOMLCVFLZCFXQO-UHFFFAOYSA-N
XLogP1.98
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-butoxypropyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111240150
2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111764850
2-(2-cyclopropylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111604669
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136458
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128616
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134387
1-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111308429
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111136459
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971492
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354873
1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine
CID 111246213
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111311313

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111277360) is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1CCS(=O)(=O)C1)NCCOc1ccc(C)cc1.I.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is VOMLCVFLZCFXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S.HI/c1-3-18-17(20-12-15-8-11-24(21,22)13-15)19-9-10-23-16-6-4-14(2)5-7-16;/h4-7,15H,3,8-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 481.40 g/mol, XLogP of 1.98, 7 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-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111277360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).