1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine

C18H36N4OS — CID 111832445

IUPAC1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC1(SCC)CCOCC1)NCCN1CCCCC1
InChIInChI=1S/C18H36N4OS/c1-3-19-17(20-10-13-22-11-6-5-7-12-22)21-16-18(24-4-2)8-14-23-15-9-18/h3-16H2,1-2H3,(H2,19,20,21)
InChIKeyFJPQYKNIRMBHCN-UHFFFAOYSA-N
MW356.58 g/mol
LogP2.33
Rot. Bonds8

About 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine

1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine (PubChem CID 111832445) has the molecular formula C18H36N4OS and a molecular weight of 356.58 g/mol. Its IUPAC name is 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
PubChem CID111832445
Molecular FormulaC18H36N4OS
Molecular Weight356.58 g/mol
Exact Mass356.26
IUPAC Name1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC1(SCC)CCOCC1)NCCN1CCCCC1
InChIInChI=1S/C18H36N4OS/c1-3-19-17(20-10-13-22-11-6-5-7-12-22)21-16-18(24-4-2)8-14-23-15-9-18/h3-16H2,1-2H3,(H2,19,20,21)
InChIKeyFJPQYKNIRMBHCN-UHFFFAOYSA-N
XLogP2.33
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 52.33
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'}

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Related Compounds

1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111827217
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111826353
N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111826123
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111827267
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111497394
1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111829387
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188192
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111827584
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477303
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111829100
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111827027
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111830038

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine (CID 111832445) is 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine is CCN/C(=N\CC1(SCC)CCOCC1)NCCN1CCCCC1.
What is the InChIKey of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is FJPQYKNIRMBHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4OS/c1-3-19-17(20-10-13-22-11-6-5-7-12-22)21-16-18(24-4-2)8-14-23-15-9-18/h3-16H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine?
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine has a molecular weight of 356.58 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111832445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).