1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide

C17H29FIN3O2S2 — CID 111573718

IUPAC1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C17H28FN3O2S2.HI/c1-17(2,3)25(22,23)13-11-21-16(19-4)20-10-5-12-24-15-8-6-14(18)7-9-15;/h6-9H,5,10-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyOPWTYHGIDKCBQW-UHFFFAOYSA-N
MW517.47 g/mol
LogP3.30
Rot. Bonds8

About 1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide

1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 111573718) has the molecular formula C17H29FIN3O2S2 and a molecular weight of 517.47 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
PubChem CID111573718
Molecular FormulaC17H29FIN3O2S2
Molecular Weight517.47 g/mol
Exact Mass517.07
IUPAC Name1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C17H28FN3O2S2.HI/c1-17(2,3)25(22,23)13-11-21-16(19-4)20-10-5-12-24-15-8-6-14(18)7-9-15;/h6-9H,5,10-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyOPWTYHGIDKCBQW-UHFFFAOYSA-N
XLogP3.30
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
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-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111310808
1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111311369
1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111765291
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-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111310912
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111311150
1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111567483
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111311079
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111784140
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111310950
1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795485

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide (CID 111573718) is 1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCSc1ccc(F)cc1)NCCS(=O)(=O)C(C)(C)C.I.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide?
The InChIKey is OPWTYHGIDKCBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O2S2.HI/c1-17(2,3)25(22,23)13-11-21-16(19-4)20-10-5-12-24-15-8-6-14(18)7-9-15;/h6-9H,5,10-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide?
1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 517.47 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111573718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).