N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

C18H28FIN4O3S — CID 111854383

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCCC(=O)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C18H27FN4O3S.HI/c1-3-20-18(22-11-14-4-5-16(19)13(2)10-14)21-8-6-17(24)23-15-7-9-27(25,26)12-15;/h4-5,10,15H,3,6-9,11-12H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyDBCUKAWTOKTIKS-UHFFFAOYSA-N
MW526.42 g/mol
LogP1.50
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111854383) has the molecular formula C18H28FIN4O3S and a molecular weight of 526.42 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111854383
Molecular FormulaC18H28FIN4O3S
Molecular Weight526.42 g/mol
Exact Mass526.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCCC(=O)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C18H27FN4O3S.HI/c1-3-20-18(22-11-14-4-5-16(19)13(2)10-14)21-8-6-17(24)23-15-7-9-27(25,26)12-15;/h4-5,10,15H,3,6-9,11-12H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyDBCUKAWTOKTIKS-UHFFFAOYSA-N
XLogP1.50
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111142993
3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111854367
2-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141950
N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111881150
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111792344
3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111854174
N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111854408
N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111062524
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111140559
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111603033
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111555840
N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111233542

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111854383) is N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\Cc1ccc(F)c(C)c1)NCCC(=O)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is DBCUKAWTOKTIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O3S.HI/c1-3-20-18(22-11-14-4-5-16(19)13(2)10-14)21-8-6-17(24)23-15-7-9-27(25,26)12-15;/h4-5,10,15H,3,6-9,11-12H2,1-2H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111854383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).