1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C17H28FIN4S — CID 111311079

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCC1CCN(C)C1.I
InChIInChI=1S/C17H27FN4S.HI/c1-19-17(21-12-14-8-10-22(2)13-14)20-9-3-11-23-16-6-4-15(18)5-7-16;/h4-7,14H,3,8-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyNAJPWYBZBQBJAU-UHFFFAOYSA-N
MW466.41 g/mol
LogP3.04
Rot. Bonds7

About 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111311079) has the molecular formula C17H28FIN4S and a molecular weight of 466.41 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111311079
Molecular FormulaC17H28FIN4S
Molecular Weight466.41 g/mol
Exact Mass466.11
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCC1CCN(C)C1.I
InChIInChI=1S/C17H27FN4S.HI/c1-19-17(21-12-14-8-10-22(2)13-14)20-9-3-11-23-16-6-4-15(18)5-7-16;/h4-7,14H,3,8-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyNAJPWYBZBQBJAU-UHFFFAOYSA-N
XLogP3.04
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111311534
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111311273
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111767282
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418828
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316397
1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111765291
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111311559
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111310823
1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111573718
1-(cyclopropylmethyl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111870502
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine
CID 111386207
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111310912

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111311079) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCCSc1ccc(F)cc1)NCC1CCN(C)C1.I.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is NAJPWYBZBQBJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4S.HI/c1-19-17(21-12-14-8-10-22(2)13-14)20-9-3-11-23-16-6-4-15(18)5-7-16;/h4-7,14H,3,8-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 466.41 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111311079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).