N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

C18H28FIN4O4S — CID 111684377

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C18H27FN4O4S.HI/c1-13(27-16-6-4-3-5-15(16)19)11-22-18(20-2)21-9-7-17(24)23-14-8-10-28(25,26)12-14;/h3-6,13-14H,7-12H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyOOCAMKIUTGWVOI-UHFFFAOYSA-N
MW542.42 g/mol
LogP1.07
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111684377) has the molecular formula C18H28FIN4O4S and a molecular weight of 542.42 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111684377
Molecular FormulaC18H28FIN4O4S
Molecular Weight542.42 g/mol
Exact Mass542.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C18H27FN4O4S.HI/c1-13(27-16-6-4-3-5-15(16)19)11-22-18(20-2)21-9-7-17(24)23-14-8-10-28(25,26)12-14;/h3-6,13-14H,7-12H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyOOCAMKIUTGWVOI-UHFFFAOYSA-N
XLogP1.07
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.42
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111678230
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111325799
N-cyclohexyl-3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanamide
CID 111686358
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111198625
N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111685041
N-cyclopropyl-2-[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111684649
N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111683761
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111971069
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide
CID 111856346
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111501917
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111295288
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide
CID 111549456

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111684377) is N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)NCC(C)Oc1ccccc1F.I.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is OOCAMKIUTGWVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O4S.HI/c1-13(27-16-6-4-3-5-15(16)19)11-22-18(20-2)21-9-7-17(24)23-14-8-10-28(25,26)12-14;/h3-6,13-14H,7-12H2,1-2H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 542.42 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111684377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).