1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazol-1-ylethyl)guanidine

C17H24FN5S — CID 111311382

IUPAC1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazol-1-ylethyl)guanidine
SMILESCCN/C(=N\CCCSc1ccc(F)cc1)NCCn1ccnc1
InChIInChI=1S/C17H24FN5S/c1-2-20-17(22-10-12-23-11-9-19-14-23)21-8-3-13-24-16-6-4-15(18)5-7-16/h4-7,9,11,14H,2-3,8,10,12-13H2,1H3,(H2,20,21,22)
InChIKeyNRYYYOIGKONZPK-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.76
Rot. Bonds9

About 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazol-1-ylethyl)guanidine

1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazol-1-ylethyl)guanidine (PubChem CID 111311382) has the molecular formula C17H24FN5S and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazol-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazol-1-ylethyl)guanidine
PubChem CID111311382
Molecular FormulaC17H24FN5S
Molecular Weight349.48 g/mol
Exact Mass349.17
IUPAC Name1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazol-1-ylethyl)guanidine
SMILESCCN/C(=N\CCCSc1ccc(F)cc1)NCCn1ccnc1
InChIInChI=1S/C17H24FN5S/c1-2-20-17(22-10-12-23-11-9-19-14-23)21-8-3-13-24-16-6-4-15(18)5-7-16/h4-7,9,11,14H,2-3,8,10,12-13H2,1H3,(H2,20,21,22)
InChIKeyNRYYYOIGKONZPK-UHFFFAOYSA-N
XLogP2.76
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111567424
N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111310826
1-ethyl-3-(2-imidazol-1-ylethyl)-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975814
1-ethyl-2-hexyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111160602
2-(3,3-diphenylpropyl)-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine
CID 111233809
1-ethyl-2-[2-(2-fluorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111361966
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401338
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111310940
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111311251
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147063
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111311045
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-propylguanidine
CID 111228481

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazol-1-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazol-1-ylethyl)guanidine (CID 111311382) is 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazol-1-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazol-1-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazol-1-ylethyl)guanidine is CCN/C(=N\CCCSc1ccc(F)cc1)NCCn1ccnc1.
What is the InChIKey of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazol-1-ylethyl)guanidine?
The InChIKey is NRYYYOIGKONZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5S/c1-2-20-17(22-10-12-23-11-9-19-14-23)21-8-3-13-24-16-6-4-15(18)5-7-16/h4-7,9,11,14H,2-3,8,10,12-13H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazol-1-ylethyl)guanidine?
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazol-1-ylethyl)guanidine has a molecular weight of 349.48 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(2-imidazol-1-ylethyl)guanidine is sourced from PubChem (CID 111311382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).