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

C17H25FIN5S — CID 111311559

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCCc1cnn(C)c1.I
InChIInChI=1S/C17H24FN5S.HI/c1-19-17(21-10-8-14-12-22-23(2)13-14)20-9-3-11-24-16-6-4-15(18)5-7-16;/h4-7,12-13H,3,8-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyHGXKSCJPQAVUKL-UHFFFAOYSA-N
MW477.39 g/mol
LogP3.07
Rot. Bonds8

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

1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111311559) has the molecular formula C17H25FIN5S and a molecular weight of 477.39 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111311559
Molecular FormulaC17H25FIN5S
Molecular Weight477.39 g/mol
Exact Mass477.09
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCCc1cnn(C)c1.I
InChIInChI=1S/C17H24FN5S.HI/c1-19-17(21-10-8-14-12-22-23(2)13-14)20-9-3-11-24-16-6-4-15(18)5-7-16;/h4-7,12-13H,3,8-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyHGXKSCJPQAVUKL-UHFFFAOYSA-N
XLogP3.07
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 53.07
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-(4-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111230418
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795489
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111837838
1-(3-methoxypropyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110975668
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135104
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111197405
1-(3-butoxypropyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111240824
2-methyl-1-(4-methylpentyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111943595
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111197406
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111401466
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111311079
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111902381

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111311559) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCCSc1ccc(F)cc1)NCCc1cnn(C)c1.I.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is HGXKSCJPQAVUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5S.HI/c1-19-17(21-10-8-14-12-22-23(2)13-14)20-9-3-11-24-16-6-4-15(18)5-7-16;/h4-7,12-13H,3,8-11H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111311559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).