1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine

C14H22FN3OS — CID 111567483

IUPAC1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC)NCCSc1ccc(F)cc1
InChIInChI=1S/C14H22FN3OS/c1-16-14(17-8-3-10-19-2)18-9-11-20-13-6-4-12(15)5-7-13/h4-7H,3,8-11H2,1-2H3,(H2,16,17,18)
InChIKeyFFXGGTYHAQPSFX-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.12
Rot. Bonds8

About 1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine

1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine (PubChem CID 111567483) has the molecular formula C14H22FN3OS and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine
PubChem CID111567483
Molecular FormulaC14H22FN3OS
Molecular Weight299.42 g/mol
Exact Mass299.15
IUPAC Name1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC)NCCSc1ccc(F)cc1
InChIInChI=1S/C14H22FN3OS/c1-16-14(17-8-3-10-19-2)18-9-11-20-13-6-4-12(15)5-7-13/h4-7H,3,8-11H2,1-2H3,(H2,16,17,18)
InChIKeyFFXGGTYHAQPSFX-UHFFFAOYSA-N
XLogP2.12
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.12
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-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111310912
1-[4-(4-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975159
1-[2-(4-fluorophenyl)sulfanylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111567475
2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111310924
1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111827272
1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111765291
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine
CID 111567443
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine
CID 111567549
1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111567421
1-(2-methoxyethyl)-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
CID 110940746
1-[2-(4-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494395
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667612

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine (CID 111567483) is 1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine is C/N=C(\NCCCOC)NCCSc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine?
The InChIKey is FFXGGTYHAQPSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3OS/c1-16-14(17-8-3-10-19-2)18-9-11-20-13-6-4-12(15)5-7-13/h4-7H,3,8-11H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine?
1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine has a molecular weight of 299.42 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine is sourced from PubChem (CID 111567483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).