1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine

C17H22FN3OS — CID 110937924

IUPAC1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccco1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C17H22FN3OS/c1-2-19-17(21-13-15-5-3-11-22-15)20-10-4-12-23-16-8-6-14(18)7-9-16/h3,5-9,11H,2,4,10,12-13H2,1H3,(H2,19,20,21)
InChIKeyRMJFTCKLVJFXOP-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.66
Rot. Bonds8

About 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine

1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine (PubChem CID 110937924) has the molecular formula C17H22FN3OS and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine
PubChem CID110937924
Molecular FormulaC17H22FN3OS
Molecular Weight335.45 g/mol
Exact Mass335.15
IUPAC Name1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccco1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C17H22FN3OS/c1-2-19-17(21-13-15-5-3-11-22-15)20-10-4-12-23-16-8-6-14(18)7-9-16/h3,5-9,11H,2,4,10,12-13H2,1H3,(H2,19,20,21)
InChIKeyRMJFTCKLVJFXOP-UHFFFAOYSA-N
XLogP3.66
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.66
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

1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111515155
1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111968007
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111311109
1-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-(furan-2-ylmethyl)guanidine
CID 111544295
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967423
2-(furan-2-ylmethyl)-1-(2-methylsulfanylethyl)-3-(3-methylsulfanylpropyl)guanidine
CID 75423196
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938717
2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111310992
4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide
CID 111310932
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111311087
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 109402266
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111310842

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine (CID 110937924) is 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccco1)NCCCSc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine?
The InChIKey is RMJFTCKLVJFXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3OS/c1-2-19-17(21-13-15-5-3-11-22-15)20-10-4-12-23-16-8-6-14(18)7-9-16/h3,5-9,11H,2,4,10,12-13H2,1H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine?
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine has a molecular weight of 335.45 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine is sourced from PubChem (CID 110937924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).