2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide

C21H26F2N4OS — CID 111310924

IUPAC2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
SMILESC/N=C(\NCCCSc1ccc(F)cc1)NCCNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C21H26F2N4OS/c1-24-21(26-11-2-14-29-19-9-7-18(23)8-10-19)27-13-12-25-20(28)15-16-3-5-17(22)6-4-16/h3-10H,2,11-15H2,1H3,(H,25,28)(H2,24,26,27)
InChIKeyNGCGCYBKUMKFLD-UHFFFAOYSA-N
MW420.53 g/mol
LogP2.97
Rot. Bonds10

About 2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide

2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide (PubChem CID 111310924) has the molecular formula C21H26F2N4OS and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
PubChem CID111310924
Molecular FormulaC21H26F2N4OS
Molecular Weight420.53 g/mol
Exact Mass420.18
IUPAC Name2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
SMILESC/N=C(\NCCCSc1ccc(F)cc1)NCCNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C21H26F2N4OS/c1-24-21(26-11-2-14-29-19-9-7-18(23)8-10-19)27-13-12-25-20(28)15-16-3-5-17(22)6-4-16/h3-10H,2,11-15H2,1H3,(H,25,28)(H2,24,26,27)
InChIKeyNGCGCYBKUMKFLD-UHFFFAOYSA-N
XLogP2.97
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111765291
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111310912
5-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide
CID 111908449
1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111567483
1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795485
1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111311369
1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111573718
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111135561
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 110978082
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111837838
N-cyclohexyl-2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111311362
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111311150

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide (CID 111310924) is 2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide is C/N=C(\NCCCSc1ccc(F)cc1)NCCNC(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide?
The InChIKey is NGCGCYBKUMKFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4OS/c1-24-21(26-11-2-14-29-19-9-7-18(23)8-10-19)27-13-12-25-20(28)15-16-3-5-17(22)6-4-16/h3-10H,2,11-15H2,1H3,(H,25,28)(H2,24,26,27).
What are the key properties of 2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide?
2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide has a molecular weight of 420.53 g/mol, XLogP of 2.97, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide is sourced from PubChem (CID 111310924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).