1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine

C16H20FN3OS — CID 111257779

IUPAC1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCC(O)c1ccccc1F
InChIInChI=1S/C16H20FN3OS/c1-2-18-16(19-10-12-6-5-9-22-12)20-11-15(21)13-7-3-4-8-14(13)17/h3-9,15,21H,2,10-11H2,1H3,(H2,18,19,20)
InChIKeyBYCYWSLWWZVTLB-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.68
Rot. Bonds6

About 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine

1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111257779) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111257779
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCC(O)c1ccccc1F
InChIInChI=1S/C16H20FN3OS/c1-2-18-16(19-10-12-6-5-9-22-12)20-11-15(21)13-7-3-4-8-14(13)17/h3-9,15,21H,2,10-11H2,1H3,(H2,18,19,20)
InChIKeyBYCYWSLWWZVTLB-UHFFFAOYSA-N
XLogP2.68
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.68
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-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111999457
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111258351
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420349
1-ethyl-3-(2-methylpropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111178780
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111986459
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111502234
1-ethyl-3-[2-(2-methoxyphenyl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257482
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109495048
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111997420
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111258653
1-ethyl-3-propyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111225400

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine (CID 111257779) is 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccs1)NCC(O)c1ccccc1F.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is BYCYWSLWWZVTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-2-18-16(19-10-12-6-5-9-22-12)20-11-15(21)13-7-3-4-8-14(13)17/h3-9,15,21H,2,10-11H2,1H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine?
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 321.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111257779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).