1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

C17H28IN3O4S — CID 109459961

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C17H27N3O4S.HI/c1-18-17(19-12-14-7-10-25(21,22)13-14)20-15-5-3-6-16(11-15)24-9-4-8-23-2;/h3,5-6,11,14H,4,7-10,12-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyQYDBHUHEFPJLCT-UHFFFAOYSA-N
MW497.40 g/mol
LogP2.14
Rot. Bonds8

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

1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (PubChem CID 109459961) has the molecular formula C17H28IN3O4S and a molecular weight of 497.40 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
PubChem CID109459961
Molecular FormulaC17H28IN3O4S
Molecular Weight497.40 g/mol
Exact Mass497.08
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1CCS(=O)(=O)C1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C17H27N3O4S.HI/c1-18-17(19-12-14-7-10-25(21,22)13-14)20-15-5-3-6-16(11-15)24-9-4-8-23-2;/h3,5-6,11,14H,4,7-10,12-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyQYDBHUHEFPJLCT-UHFFFAOYSA-N
XLogP2.14
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109459912
tert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109460815
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide
CID 109460295
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199
N-cyclohexyl-3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 109460341
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109462047
4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109461855
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109461091
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785
N-cyclohexyl-3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 109460342

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (CID 109459961) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC1CCS(=O)(=O)C1)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
The InChIKey is QYDBHUHEFPJLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S.HI/c1-18-17(19-12-14-7-10-25(21,22)13-14)20-15-5-3-6-16(11-15)24-9-4-8-23-2;/h3,5-6,11,14H,4,7-10,12-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide has a molecular weight of 497.40 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109459961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).