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

C16H26FN3OS — CID 111986197

IUPAC1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\CC(O)c1ccccc1F)NCCCCSC
InChIInChI=1S/C16H26FN3OS/c1-3-18-16(19-10-6-7-11-22-2)20-12-15(21)13-8-4-5-9-14(13)17/h4-5,8-9,15,21H,3,6-7,10-12H2,1-2H3,(H2,18,19,20)
InChIKeyOOBWRZAFPOEJHZ-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.56
Rot. Bonds9

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

1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111986197) has the molecular formula C16H26FN3OS and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111986197
Molecular FormulaC16H26FN3OS
Molecular Weight327.47 g/mol
Exact Mass327.18
IUPAC Name1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\CC(O)c1ccccc1F)NCCCCSC
InChIInChI=1S/C16H26FN3OS/c1-3-18-16(19-10-6-7-11-22-2)20-12-15(21)13-8-4-5-9-14(13)17/h4-5,8-9,15,21H,3,6-7,10-12H2,1-2H3,(H2,18,19,20)
InChIKeyOOBWRZAFPOEJHZ-UHFFFAOYSA-N
XLogP2.56
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.56
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'}

Analyze 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylsulfanylbutyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626038
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111988492
tert-butyl N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111999099
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415712
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627948
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408053
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 109492554
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111379793
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine
CID 111058120
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111531568
1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111987490
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785942

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylsulfanylbutyl)guanidine (CID 111986197) is 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylsulfanylbutyl)guanidine is CCN/C(=N\CC(O)c1ccccc1F)NCCCCSC.
What is the InChIKey of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is OOBWRZAFPOEJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3OS/c1-3-18-16(19-10-6-7-11-22-2)20-12-15(21)13-8-4-5-9-14(13)17/h4-5,8-9,15,21H,3,6-7,10-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylsulfanylbutyl)guanidine?
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 327.47 g/mol, XLogP of 2.56, 9 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)-2-hydroxyethyl]-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111986197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).