1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide

C16H28FIN4O2S2 — CID 111311369

IUPAC1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCCCSc1ccc(F)cc1.I
InChIInChI=1S/C16H27FN4O2S2.HI/c1-3-25(22,23)21-12-4-10-19-16(18-2)20-11-5-13-24-15-8-6-14(17)7-9-15;/h6-9,21H,3-5,10-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyLVFZLIGFIDXNHV-UHFFFAOYSA-N
MW518.46 g/mol
LogP2.42
Rot. Bonds11

About 1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide

1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 111311369) has the molecular formula C16H28FIN4O2S2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
PubChem CID111311369
Molecular FormulaC16H28FIN4O2S2
Molecular Weight518.46 g/mol
Exact Mass518.07
IUPAC Name1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCCCSc1ccc(F)cc1.I
InChIInChI=1S/C16H27FN4O2S2.HI/c1-3-25(22,23)21-12-4-10-19-16(18-2)20-11-5-13-24-15-8-6-14(17)7-9-15;/h6-9,21H,3-5,10-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyLVFZLIGFIDXNHV-UHFFFAOYSA-N
XLogP2.42
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232828
1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111573718
1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230265
1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111310808
1-(3-benzylsulfonylpropyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111311375
2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111310924
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
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111311045
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111311150
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111311102
1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111567483

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide (CID 111311369) is 1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide is CCS(=O)(=O)NCCCN/C(=N\C)NCCCSc1ccc(F)cc1.I.
What is the InChIKey of 1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide?
The InChIKey is LVFZLIGFIDXNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4O2S2.HI/c1-3-25(22,23)21-12-4-10-19-16(18-2)20-11-5-13-24-15-8-6-14(17)7-9-15;/h6-9,21H,3-5,10-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide?
1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 518.46 g/mol, XLogP of 2.42, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111311369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).