1-ethyl-2-[2-(2-fluorophenyl)sulfanylethyl]-3-(4-hydroxycyclohexyl)guanidine

C17H26FN3OS — CID 111979005

IUPAC1-ethyl-2-[2-(2-fluorophenyl)sulfanylethyl]-3-(4-hydroxycyclohexyl)guanidine
SMILESCCN/C(=N\CCSc1ccccc1F)NC1CCC(O)CC1
InChIInChI=1S/C17H26FN3OS/c1-2-19-17(21-13-7-9-14(22)10-8-13)20-11-12-23-16-6-4-3-5-15(16)18/h3-6,13-14,22H,2,7-12H2,1H3,(H2,19,20,21)
InChIKeyILJRPSRVLLABMO-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.78
Rot. Bonds6

About 1-ethyl-2-[2-(2-fluorophenyl)sulfanylethyl]-3-(4-hydroxycyclohexyl)guanidine

1-ethyl-2-[2-(2-fluorophenyl)sulfanylethyl]-3-(4-hydroxycyclohexyl)guanidine (PubChem CID 111979005) has the molecular formula C17H26FN3OS and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-fluorophenyl)sulfanylethyl]-3-(4-hydroxycyclohexyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-fluorophenyl)sulfanylethyl]-3-(4-hydroxycyclohexyl)guanidine
PubChem CID111979005
Molecular FormulaC17H26FN3OS
Molecular Weight339.48 g/mol
Exact Mass339.18
IUPAC Name1-ethyl-2-[2-(2-fluorophenyl)sulfanylethyl]-3-(4-hydroxycyclohexyl)guanidine
SMILESCCN/C(=N\CCSc1ccccc1F)NC1CCC(O)CC1
InChIInChI=1S/C17H26FN3OS/c1-2-19-17(21-13-7-9-14(22)10-8-13)20-11-12-23-16-6-4-3-5-15(16)18/h3-6,13-14,22H,2,7-12H2,1H3,(H2,19,20,21)
InChIKeyILJRPSRVLLABMO-UHFFFAOYSA-N
XLogP2.78
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-ethyl-2-(2-phenylsulfanylethyl)guanidine
CID 110989049
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111190364
2-(3,3-diphenylpropyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190741
1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979201
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
CID 110989052
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine
CID 111190208
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(N-methylanilino)ethyl]guanidine
CID 111189374
N-[2-[[ethylamino-[2-(2-fluorophenyl)sulfanylethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111578568
1-ethyl-3-(4-hydroxycyclohexyl)-2-(3-methylbutyl)guanidine
CID 111190548
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111978883
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111189715

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)sulfanylethyl]-3-(4-hydroxycyclohexyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)sulfanylethyl]-3-(4-hydroxycyclohexyl)guanidine (CID 111979005) is 1-ethyl-2-[2-(2-fluorophenyl)sulfanylethyl]-3-(4-hydroxycyclohexyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-fluorophenyl)sulfanylethyl]-3-(4-hydroxycyclohexyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-fluorophenyl)sulfanylethyl]-3-(4-hydroxycyclohexyl)guanidine is CCN/C(=N\CCSc1ccccc1F)NC1CCC(O)CC1.
What is the InChIKey of 1-ethyl-2-[2-(2-fluorophenyl)sulfanylethyl]-3-(4-hydroxycyclohexyl)guanidine?
The InChIKey is ILJRPSRVLLABMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3OS/c1-2-19-17(21-13-7-9-14(22)10-8-13)20-11-12-23-16-6-4-3-5-15(16)18/h3-6,13-14,22H,2,7-12H2,1H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[2-(2-fluorophenyl)sulfanylethyl]-3-(4-hydroxycyclohexyl)guanidine?
1-ethyl-2-[2-(2-fluorophenyl)sulfanylethyl]-3-(4-hydroxycyclohexyl)guanidine has a molecular weight of 339.48 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-fluorophenyl)sulfanylethyl]-3-(4-hydroxycyclohexyl)guanidine is sourced from PubChem (CID 111979005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).