1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide

C16H24FIN4OS — CID 119157037

IUPAC1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1SC)NC1CCC(=O)NC1.I
InChIInChI=1S/C16H23FN4OS.HI/c1-3-18-16(21-13-5-7-15(22)19-10-13)20-9-11-8-12(17)4-6-14(11)23-2;/h4,6,8,13H,3,5,7,9-10H2,1-2H3,(H,19,22)(H2,18,20,21);1H
InChIKeyFQAJZXSVCBJRBX-UHFFFAOYSA-N
MW466.36 g/mol
LogP2.50
Rot. Bonds5

About 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide

1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide (PubChem CID 119157037) has the molecular formula C16H24FIN4OS and a molecular weight of 466.36 g/mol. Its IUPAC name is 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
PubChem CID119157037
Molecular FormulaC16H24FIN4OS
Molecular Weight466.36 g/mol
Exact Mass466.07
IUPAC Name1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1SC)NC1CCC(=O)NC1.I
InChIInChI=1S/C16H23FN4OS.HI/c1-3-18-16(21-13-5-7-15(22)19-10-13)20-9-11-8-12(17)4-6-14(11)23-2;/h4,6,8,13H,3,5,7,9-10H2,1-2H3,(H,19,22)(H2,18,20,21);1H
InChIKeyFQAJZXSVCBJRBX-UHFFFAOYSA-N
XLogP2.50
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189999
1-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-(6-oxopiperidin-3-yl)guanidine
CID 109405427
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119156132
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119152554
1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide
CID 119157507
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine
CID 119156133
1-cyclopropyl-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 110987779
1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 111984624
1-cyclopropyl-2-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111549026
1-ethyl-3-(6-oxopiperidin-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111992878
1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 110988509

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide (CID 119157037) is 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1SC)NC1CCC(=O)NC1.I.
What is the InChIKey of 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide?
The InChIKey is FQAJZXSVCBJRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4OS.HI/c1-3-18-16(21-13-5-7-15(22)19-10-13)20-9-11-8-12(17)4-6-14(11)23-2;/h4,6,8,13H,3,5,7,9-10H2,1-2H3,(H,19,22)(H2,18,20,21);1H.
What are the key properties of 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide?
1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide has a molecular weight of 466.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 119157037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).