1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide

C17H28IN3O3S — CID 111143547

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCOCc1ccccc1CN/C(=N\C)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H27N3O3S.HI/c1-3-9-23-12-15-7-5-4-6-14(15)11-19-17(18-2)20-16-8-10-24(21,22)13-16;/h4-7,16H,3,8-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyXRNRBHUVEGWMJS-UHFFFAOYSA-N
MW481.40 g/mol
LogP2.08
Rot. Bonds7

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

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111143547) has the molecular formula C17H28IN3O3S and a molecular weight of 481.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111143547
Molecular FormulaC17H28IN3O3S
Molecular Weight481.40 g/mol
Exact Mass481.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCOCc1ccccc1CN/C(=N\C)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C17H27N3O3S.HI/c1-3-9-23-12-15-7-5-4-6-14(15)11-19-17(18-2)20-16-8-10-24(21,22)13-16;/h4-7,16H,3,8-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyXRNRBHUVEGWMJS-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111827700
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111142469
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142392
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141924
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenylcyclohexyl)methyl]guanidine;hydroiodide
CID 111835048
1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111141580
1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111141349
N-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine
CID 54861845
1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111240376
1-cyclopentyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110989938
1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111835089

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111143547) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCCOCc1ccccc1CN/C(=N\C)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XRNRBHUVEGWMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S.HI/c1-3-9-23-12-15-7-5-4-6-14(15)11-19-17(18-2)20-16-8-10-24(21,22)13-16;/h4-7,16H,3,8-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 481.40 g/mol, XLogP of 2.08, 7 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)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111143547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).