1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide

C21H34IN3OS2 — CID 109439184

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(Sc2ccccc2)CC1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C21H33N3OS2.HI/c1-3-22-20(24-17-9-8-12-19(15-17)27(25)4-2)23-16-21(13-14-21)26-18-10-6-5-7-11-18;/h5-7,10-11,17,19H,3-4,8-9,12-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyNDGXEKRPIHZDIX-UHFFFAOYSA-N
MW535.56 g/mol
LogP4.56
Rot. Bonds8

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 109439184) has the molecular formula C21H34IN3OS2 and a molecular weight of 535.56 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID109439184
Molecular FormulaC21H34IN3OS2
Molecular Weight535.56 g/mol
Exact Mass535.12
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(Sc2ccccc2)CC1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C21H33N3OS2.HI/c1-3-22-20(24-17-9-8-12-19(15-17)27(25)4-2)23-16-21(13-14-21)26-18-10-6-5-7-11-18;/h5-7,10-11,17,19H,3-4,8-9,12-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyNDGXEKRPIHZDIX-UHFFFAOYSA-N
XLogP4.56
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 54.56
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-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 109440941
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 109438755
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 109437396
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 109440356
N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide
CID 109437320
2-chloro-N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 109438672
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 109437920
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109437984
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 109438103

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide (CID 109439184) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(Sc2ccccc2)CC1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is NDGXEKRPIHZDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3OS2.HI/c1-3-22-20(24-17-9-8-12-19(15-17)27(25)4-2)23-16-21(13-14-21)26-18-10-6-5-7-11-18;/h5-7,10-11,17,19H,3-4,8-9,12-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 535.56 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109439184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).