1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine

C17H28FN3OS — CID 111310912

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine
SMILESC/N=C(\NCCCCCOC)NCCCSc1ccc(F)cc1
InChIInChI=1S/C17H28FN3OS/c1-19-17(20-11-4-3-5-13-22-2)21-12-6-14-23-16-9-7-15(18)8-10-16/h7-10H,3-6,11-14H2,1-2H3,(H2,19,20,21)
InChIKeyVQODSWGPCGLGEB-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.29
Rot. Bonds11

About 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine

1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine (PubChem CID 111310912) has the molecular formula C17H28FN3OS and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine
PubChem CID111310912
Molecular FormulaC17H28FN3OS
Molecular Weight341.50 g/mol
Exact Mass341.19
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine
SMILESC/N=C(\NCCCCCOC)NCCCSc1ccc(F)cc1
InChIInChI=1S/C17H28FN3OS/c1-19-17(20-11-4-3-5-13-22-2)21-12-6-14-23-16-9-7-15(18)8-10-16/h7-10H,3-6,11-14H2,1-2H3,(H2,19,20,21)
InChIKeyVQODSWGPCGLGEB-UHFFFAOYSA-N
XLogP3.29
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.29
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'}

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Related Compounds

1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111567483
1-[4-(4-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975159
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-(2-methoxyethyl)-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
CID 110940746
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667612
1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111573718
1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111311369
1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111310808
1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795485
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111837838
1-[(4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111231480

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine (CID 111310912) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine is C/N=C(\NCCCCCOC)NCCCSc1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine?
The InChIKey is VQODSWGPCGLGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3OS/c1-19-17(20-11-4-3-5-13-22-2)21-12-6-14-23-16-9-7-15(18)8-10-16/h7-10H,3-6,11-14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine?
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine has a molecular weight of 341.50 g/mol, XLogP of 3.29, 11 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]-3-(5-methoxypentyl)-2-methylguanidine is sourced from PubChem (CID 111310912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).