1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

C19H32IN3O2S2 — CID 109440042

IUPAC1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCS(=O)Cc2ccccc2)C1.I
InChIInChI=1S/C19H31N3O2S2.HI/c1-3-26(24)18-11-7-10-17(14-18)22-19(20-2)21-12-13-25(23)15-16-8-5-4-6-9-16;/h4-6,8-9,17-18H,3,7,10-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyIPHYAEZLMRBMPV-UHFFFAOYSA-N
MW525.52 g/mol
LogP2.80
Rot. Bonds8

About 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (PubChem CID 109440042) has the molecular formula C19H32IN3O2S2 and a molecular weight of 525.52 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
PubChem CID109440042
Molecular FormulaC19H32IN3O2S2
Molecular Weight525.52 g/mol
Exact Mass525.10
IUPAC Name1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCS(=O)Cc2ccccc2)C1.I
InChIInChI=1S/C19H31N3O2S2.HI/c1-3-26(24)18-11-7-10-17(14-18)22-19(20-2)21-12-13-25(23)15-16-8-5-4-6-9-16;/h4-6,8-9,17-18H,3,7,10-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyIPHYAEZLMRBMPV-UHFFFAOYSA-N
XLogP2.80
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 52.80
H-Bond Donors ≤ 52
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-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440539
1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437723
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine
CID 109438293
1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109441134
1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109436976
1-[2-(2-chlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436859
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
CID 109437020
1-[2-(3,5-dimethylphenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438838
1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440754
1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436953
2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109438257

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (CID 109440042) is 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCCS(=O)Cc2ccccc2)C1.I.
What is the InChIKey of 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The InChIKey is IPHYAEZLMRBMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S2.HI/c1-3-26(24)18-11-7-10-17(14-18)22-19(20-2)21-12-13-25(23)15-16-8-5-4-6-9-16;/h4-6,8-9,17-18H,3,7,10-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide has a molecular weight of 525.52 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109440042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).