1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine

C19H30FN3OS — CID 111997383

IUPAC1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)NC1CCCC(SCC)C1
InChIInChI=1S/C19H30FN3OS/c1-3-21-19(23-16-6-5-7-17(12-16)25-4-2)22-13-18(24)14-8-10-15(20)11-9-14/h8-11,16-18,24H,3-7,12-13H2,1-2H3,(H2,21,22,23)
InChIKeySBLFNXBDVILITP-UHFFFAOYSA-N
MW367.53 g/mol
LogP3.48
Rot. Bonds7

About 1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine

1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine (PubChem CID 111997383) has the molecular formula C19H30FN3OS and a molecular weight of 367.53 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
PubChem CID111997383
Molecular FormulaC19H30FN3OS
Molecular Weight367.53 g/mol
Exact Mass367.21
IUPAC Name1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)NC1CCCC(SCC)C1
InChIInChI=1S/C19H30FN3OS/c1-3-21-19(23-16-6-5-7-17(12-16)25-4-2)22-13-18(24)14-8-10-15(20)11-9-14/h8-11,16-18,24H,3-7,12-13H2,1-2H3,(H2,21,22,23)
InChIKeySBLFNXBDVILITP-UHFFFAOYSA-N
XLogP3.48
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 53.48
H-Bond Donors ≤ 53
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-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111996782
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111995443
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111994909
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111994908
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111995442
tert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111990974
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993920
1-cyclopropyl-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 110988948
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111998808
2-[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042569
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440507
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 111995419

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine (CID 111997383) is 1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine is CCN/C(=N\CC(O)c1ccc(F)cc1)NC1CCCC(SCC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine?
The InChIKey is SBLFNXBDVILITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3OS/c1-3-21-19(23-16-6-5-7-17(12-16)25-4-2)22-13-18(24)14-8-10-15(20)11-9-14/h8-11,16-18,24H,3-7,12-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine?
1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine has a molecular weight of 367.53 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine is sourced from PubChem (CID 111997383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).