1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

C18H36N4OS — CID 109438423

IUPAC1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCN2CCCCCC2)C1
InChIInChI=1S/C18H36N4OS/c1-3-24(23)17-10-8-9-16(15-17)21-18(19-2)20-11-14-22-12-6-4-5-7-13-22/h16-17H,3-15H2,1-2H3,(H2,19,20,21)
InChIKeyAUZQTRVMFKFJKU-UHFFFAOYSA-N
MW356.58 g/mol
LogP2.11
Rot. Bonds6

About 1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (PubChem CID 109438423) has the molecular formula C18H36N4OS and a molecular weight of 356.58 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
PubChem CID109438423
Molecular FormulaC18H36N4OS
Molecular Weight356.58 g/mol
Exact Mass356.26
IUPAC Name1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCN2CCCCCC2)C1
InChIInChI=1S/C18H36N4OS/c1-3-24(23)17-10-8-9-16(15-17)21-18(19-2)20-11-14-22-12-6-4-5-7-13-22/h16-17H,3-15H2,1-2H3,(H2,19,20,21)
InChIKeyAUZQTRVMFKFJKU-UHFFFAOYSA-N
XLogP2.11
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 52.11
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'}

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Related Compounds

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 109438913
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109441183
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 109437230
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 109441169
1-[3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 109436986
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439448
1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 109439009
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 109438248
1-(3-ethylsulfinylcyclohexyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 109436926
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 109438339
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437567
1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437753

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (CID 109438423) is 1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is CCS(=O)C1CCCC(N/C(=N/C)NCCN2CCCCCC2)C1.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The InChIKey is AUZQTRVMFKFJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4OS/c1-3-24(23)17-10-8-9-16(15-17)21-18(19-2)20-11-14-22-12-6-4-5-7-13-22/h16-17H,3-15H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine has a molecular weight of 356.58 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is sourced from PubChem (CID 109438423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).