N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide

C18H27FN4O4S — CID 111678230

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C18H27FN4O4S/c1-13(27-16-5-3-14(19)4-6-16)11-22-18(20-2)21-9-7-17(24)23-15-8-10-28(25,26)12-15/h3-6,13,15H,7-12H2,1-2H3,(H,23,24)(H2,20,21,22)
InChIKeyCSSSXWSKFAWXLC-UHFFFAOYSA-N
MW414.50 g/mol
LogP0.45
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide

N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111678230) has the molecular formula C18H27FN4O4S and a molecular weight of 414.50 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111678230
Molecular FormulaC18H27FN4O4S
Molecular Weight414.50 g/mol
Exact Mass414.17
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C18H27FN4O4S/c1-13(27-16-5-3-14(19)4-6-16)11-22-18(20-2)21-9-7-17(24)23-15-8-10-28(25,26)12-15/h3-6,13,15H,7-12H2,1-2H3,(H,23,24)(H2,20,21,22)
InChIKeyCSSSXWSKFAWXLC-UHFFFAOYSA-N
XLogP0.45
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 50.45
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'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111684377
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-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111971069
methyl 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111678437
N-cyclopropyl-2-[4-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111678654
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide
CID 111549456
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111678242
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111325799
N-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111679982
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111678241
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111198625
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111295288

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide (CID 111678230) is N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide is C/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is CSSSXWSKFAWXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O4S/c1-13(27-16-5-3-14(19)4-6-16)11-22-18(20-2)21-9-7-17(24)23-15-8-10-28(25,26)12-15/h3-6,13,15H,7-12H2,1-2H3,(H,23,24)(H2,20,21,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 414.50 g/mol, XLogP of 0.45, 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-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111678230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).