2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine

C16H27FN4S — CID 111345519

IUPAC2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CC(c1ccc(F)cc1)N(C)C)NCCSC
InChIInChI=1S/C16H27FN4S/c1-5-18-16(19-10-11-22-4)20-12-15(21(2)3)13-6-8-14(17)9-7-13/h6-9,15H,5,10-12H2,1-4H3,(H2,18,19,20)
InChIKeySTWCNTYZHFJBEM-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.35
Rot. Bonds8

About 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine

2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111345519) has the molecular formula C16H27FN4S and a molecular weight of 326.49 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111345519
Molecular FormulaC16H27FN4S
Molecular Weight326.49 g/mol
Exact Mass326.19
IUPAC Name2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CC(c1ccc(F)cc1)N(C)C)NCCSC
InChIInChI=1S/C16H27FN4S/c1-5-18-16(19-10-11-22-4)20-12-15(21(2)3)13-6-8-14(17)9-7-13/h6-9,15H,5,10-12H2,1-4H3,(H2,18,19,20)
InChIKeySTWCNTYZHFJBEM-UHFFFAOYSA-N
XLogP2.35
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.35
H-Bond Donors ≤ 52
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

2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111123891
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627948
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192733
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698514
2-[2-(dimethylamino)-2-phenylethyl]-1,3-diethylguanidine;hydroiodide
CID 110924919
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472412
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109493110
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111503332
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111230766
2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110975535
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440507
2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365522

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine (CID 111345519) is 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine is CCN/C(=N\CC(c1ccc(F)cc1)N(C)C)NCCSC.
What is the InChIKey of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is STWCNTYZHFJBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4S/c1-5-18-16(19-10-11-22-4)20-12-15(21(2)3)13-6-8-14(17)9-7-13/h6-9,15H,5,10-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 326.49 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111345519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).