1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine

C19H32N4O3S2 — CID 109438345

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(CS(=O)(=O)NC)cc2)C1
InChIInChI=1S/C19H32N4O3S2/c1-4-27(24)18-7-5-6-17(12-18)23-19(20-2)22-13-15-8-10-16(11-9-15)14-28(25,26)21-3/h8-11,17-18,21H,4-7,12-14H2,1-3H3,(H2,20,22,23)
InChIKeyVAXCCLGEJFUVAY-UHFFFAOYSA-N
MW428.62 g/mol
LogP1.48
Rot. Bonds8

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 109438345) has the molecular formula C19H32N4O3S2 and a molecular weight of 428.62 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID109438345
Molecular FormulaC19H32N4O3S2
Molecular Weight428.62 g/mol
Exact Mass428.19
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(CS(=O)(=O)NC)cc2)C1
InChIInChI=1S/C19H32N4O3S2/c1-4-27(24)18-7-5-6-17(12-18)23-19(20-2)22-13-15-8-10-16(11-9-15)14-28(25,26)21-3/h8-11,17-18,21H,4-7,12-14H2,1-3H3,(H2,20,22,23)
InChIKeyVAXCCLGEJFUVAY-UHFFFAOYSA-N
XLogP1.48
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 109439671
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 109441236
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-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439087
1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109436976
1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439503
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439562
methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 109441051
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 109437578

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine (CID 109438345) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine is CCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(CS(=O)(=O)NC)cc2)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is VAXCCLGEJFUVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S2/c1-4-27(24)18-7-5-6-17(12-18)23-19(20-2)22-13-15-8-10-16(11-9-15)14-28(25,26)21-3/h8-11,17-18,21H,4-7,12-14H2,1-3H3,(H2,20,22,23).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 428.62 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 109438345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).