1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

C18H28Cl2IN3OS — CID 109440754

IUPAC1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCc2cc(Cl)cc(Cl)c2)C1.I
InChIInChI=1S/C18H27Cl2N3OS.HI/c1-3-25(24)17-6-4-5-16(12-17)23-18(21-2)22-8-7-13-9-14(19)11-15(20)10-13;/h9-11,16-17H,3-8,12H2,1-2H3,(H2,21,22,23);1H
InChIKeyDOPILEHAOVKACX-UHFFFAOYSA-N
MW532.32 g/mol
LogP4.40
Rot. Bonds6

About 1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (PubChem CID 109440754) has the molecular formula C18H28Cl2IN3OS and a molecular weight of 532.32 g/mol. Its IUPAC name is 1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
PubChem CID109440754
Molecular FormulaC18H28Cl2IN3OS
Molecular Weight532.32 g/mol
Exact Mass531.04
IUPAC Name1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCc2cc(Cl)cc(Cl)c2)C1.I
InChIInChI=1S/C18H27Cl2N3OS.HI/c1-3-25(24)17-6-4-5-16(12-17)23-18(21-2)22-8-7-13-9-14(19)11-15(20)10-13;/h9-11,16-17H,3-8,12H2,1-2H3,(H2,21,22,23);1H
InChIKeyDOPILEHAOVKACX-UHFFFAOYSA-N
XLogP4.40
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.32
LogP ≤ 54.40
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-[2-(3,5-dimethylphenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438838
1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109436976
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
CID 109439424
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine
CID 109438293
1-[2-(2-chlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436859
1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109441134
2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109439088
methyl 4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 109438903
1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439982
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440663
N-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109441146
3,4-dichloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109437762

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (CID 109440754) is 1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCCc2cc(Cl)cc(Cl)c2)C1.I.
What is the InChIKey of 1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The InChIKey is DOPILEHAOVKACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Cl2N3OS.HI/c1-3-25(24)17-6-4-5-16(12-17)23-18(21-2)22-8-7-13-9-14(19)11-15(20)10-13;/h9-11,16-17H,3-8,12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide has a molecular weight of 532.32 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109440754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).