1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

C20H30IN5OS — CID 109440100

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ncc(-c3ccccc3)[nH]2)C1.I
InChIInChI=1S/C20H29N5OS.HI/c1-3-27(26)17-11-7-10-16(12-17)24-20(21-2)23-14-19-22-13-18(25-19)15-8-5-4-6-9-15;/h4-6,8-9,13,16-17H,3,7,10-12,14H2,1-2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyTYQUIOAHFZGLST-UHFFFAOYSA-N
MW515.47 g/mol
LogP3.44
Rot. Bonds6

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 109440100) has the molecular formula C20H30IN5OS and a molecular weight of 515.47 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID109440100
Molecular FormulaC20H30IN5OS
Molecular Weight515.47 g/mol
Exact Mass515.12
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ncc(-c3ccccc3)[nH]2)C1.I
InChIInChI=1S/C20H29N5OS.HI/c1-3-27(26)17-11-7-10-16(12-17)24-20(21-2)23-14-19-22-13-18(25-19)15-8-5-4-6-9-15;/h4-6,8-9,13,16-17H,3,7,10-12,14H2,1-2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyTYQUIOAHFZGLST-UHFFFAOYSA-N
XLogP3.44
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 53.44
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-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 109437700
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
CID 109437020
1-(3-ethylsulfinylcyclohexyl)-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 109440566
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109440098
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 109438271
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439590
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 119150752
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042
1-(1-cyclopropylpyrrolidin-3-yl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 119150295
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenoxypropyl)guanidine
CID 109438161

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (CID 109440100) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCc2ncc(-c3ccccc3)[nH]2)C1.I.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is TYQUIOAHFZGLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS.HI/c1-3-27(26)17-11-7-10-16(12-17)24-20(21-2)23-14-19-22-13-18(25-19)15-8-5-4-6-9-15;/h4-6,8-9,13,16-17H,3,7,10-12,14H2,1-2H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 515.47 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109440100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).