1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine

C21H36N4OS2 — CID 109438413

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC2CCCN(Cc3cccs3)C2)C1
InChIInChI=1S/C21H36N4OS2/c1-3-28(26)20-10-4-8-18(13-20)24-21(22-2)23-14-17-7-5-11-25(15-17)16-19-9-6-12-27-19/h6,9,12,17-18,20H,3-5,7-8,10-11,13-16H2,1-2H3,(H2,22,23,24)
InChIKeyCNCFFHVLZSDXJU-UHFFFAOYSA-N
MW424.68 g/mol
LogP3.20
Rot. Bonds7

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine (PubChem CID 109438413) has the molecular formula C21H36N4OS2 and a molecular weight of 424.68 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
PubChem CID109438413
Molecular FormulaC21H36N4OS2
Molecular Weight424.68 g/mol
Exact Mass424.23
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC2CCCN(Cc3cccs3)C2)C1
InChIInChI=1S/C21H36N4OS2/c1-3-28(26)20-10-4-8-18(13-20)24-21(22-2)23-14-17-7-5-11-25(15-17)16-19-9-6-12-27-19/h6,9,12,17-18,20H,3-5,7-8,10-11,13-16H2,1-2H3,(H2,22,23,24)
InChIKeyCNCFFHVLZSDXJU-UHFFFAOYSA-N
XLogP3.20
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.68
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine with MolForge

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Related Compounds

1-cyclohexyl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 110957380
2-methyl-1-prop-2-ynyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 119149145
1-butan-2-yl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 110943681
1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437753
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111923356
1-(2-ethoxyethyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111896323
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111957331
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111248277
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437671
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111184079
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111881567
2-methyl-1-(2-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111136356

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine (CID 109438413) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine is CCS(=O)C1CCCC(N/C(=N/C)NCC2CCCN(Cc3cccs3)C2)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
The InChIKey is CNCFFHVLZSDXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4OS2/c1-3-28(26)20-10-4-8-18(13-20)24-21(22-2)23-14-17-7-5-11-25(15-17)16-19-9-6-12-27-19/h6,9,12,17-18,20H,3-5,7-8,10-11,13-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine has a molecular weight of 424.68 g/mol, XLogP of 3.20, 7 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-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine is sourced from PubChem (CID 109438413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).