1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C21H35IN4O2S — CID 109441236

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(N3CCOCC3)cc2)C1.I
InChIInChI=1S/C21H34N4O2S.HI/c1-3-28(26)20-6-4-5-18(15-20)24-21(22-2)23-16-17-7-9-19(10-8-17)25-11-13-27-14-12-25;/h7-10,18,20H,3-6,11-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyBUPKFDSAYPMRAN-UHFFFAOYSA-N
MW534.51 g/mol
LogP2.89
Rot. Bonds6

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 109441236) has the molecular formula C21H35IN4O2S and a molecular weight of 534.51 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID109441236
Molecular FormulaC21H35IN4O2S
Molecular Weight534.51 g/mol
Exact Mass534.15
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(N3CCOCC3)cc2)C1.I
InChIInChI=1S/C21H34N4O2S.HI/c1-3-28(26)20-6-4-5-18(15-20)24-21(22-2)23-16-17-7-9-19(10-8-17)25-11-13-27-14-12-25;/h7-10,18,20H,3-6,11-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyBUPKFDSAYPMRAN-UHFFFAOYSA-N
XLogP2.89
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(3-ethylsulfinylcyclohexyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109440604
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 109438409
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 109438345
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439070
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439562
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 109439671
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109438394
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439087
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 109437578
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 109437700
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 109436771

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 109441236) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(N3CCOCC3)cc2)C1.I.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is BUPKFDSAYPMRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S.HI/c1-3-28(26)20-6-4-5-18(15-20)24-21(22-2)23-16-17-7-9-19(10-8-17)25-11-13-27-14-12-25;/h7-10,18,20H,3-6,11-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 534.51 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109441236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).