2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide

C18H28BrFIN3OS — CID 109438720

IUPAC2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)c(F)c1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C18H27BrFN3OS.HI/c1-3-21-18(22-12-13-8-9-16(19)17(20)10-13)23-14-6-5-7-15(11-14)25(24)4-2;/h8-10,14-15H,3-7,11-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyLHMKXGBVLKITCI-UHFFFAOYSA-N
MW560.32 g/mol
LogP4.34
Rot. Bonds6

About 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide

2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (PubChem CID 109438720) has the molecular formula C18H28BrFIN3OS and a molecular weight of 560.32 g/mol. Its IUPAC name is 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
PubChem CID109438720
Molecular FormulaC18H28BrFIN3OS
Molecular Weight560.32 g/mol
Exact Mass559.02
IUPAC Name2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)c(F)c1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C18H27BrFN3OS.HI/c1-3-21-18(22-12-13-8-9-16(19)17(20)10-13)23-14-6-5-7-15(11-14)25(24)4-2;/h8-10,14-15H,3-7,11-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyLHMKXGBVLKITCI-UHFFFAOYSA-N
XLogP4.34
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.32
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 109439750
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438670
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439794
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440384
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439198
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439190
N-ethyl-4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]benzamide
CID 109441047
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439786
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
CID 109439362
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109439191

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (CID 109438720) is 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Br)c(F)c1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The InChIKey is LHMKXGBVLKITCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrFN3OS.HI/c1-3-21-18(22-12-13-8-9-16(19)17(20)10-13)23-14-6-5-7-15(11-14)25(24)4-2;/h8-10,14-15H,3-7,11-12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide has a molecular weight of 560.32 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 109438720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).