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

C18H25FN4S — CID 111258653

IUPAC1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCC(c1ccc(F)cc1)N(C)C
InChIInChI=1S/C18H25FN4S/c1-4-20-18(21-12-16-6-5-11-24-16)22-13-17(23(2)3)14-7-9-15(19)10-8-14/h5-11,17H,4,12-13H2,1-3H3,(H2,20,21,22)
InChIKeyJHOZTHPSVIPLFA-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.25
Rot. Bonds7

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

1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111258653) has the molecular formula C18H25FN4S and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111258653
Molecular FormulaC18H25FN4S
Molecular Weight348.49 g/mol
Exact Mass348.18
IUPAC Name1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCC(c1ccc(F)cc1)N(C)C
InChIInChI=1S/C18H25FN4S/c1-4-20-18(21-12-16-6-5-11-24-16)22-13-17(23(2)3)14-7-9-15(19)10-8-14/h5-11,17H,4,12-13H2,1-3H3,(H2,20,21,22)
InChIKeyJHOZTHPSVIPLFA-UHFFFAOYSA-N
XLogP3.25
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.25
H-Bond Donors ≤ 52
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-methylpropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111178780
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111258551
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615587
1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258550
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111593054
2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365522
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111258351
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257779
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257527
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952260
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109495048

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine (CID 111258653) is 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccs1)NCC(c1ccc(F)cc1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is JHOZTHPSVIPLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4S/c1-4-20-18(21-12-16-6-5-11-24-16)22-13-17(23(2)3)14-7-9-15(19)10-8-14/h5-11,17H,4,12-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine?
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 348.49 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111258653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).