1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine

C18H25FN4S — CID 111967423

IUPAC1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccn(C)c1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C18H25FN4S/c1-3-20-18(22-13-15-9-11-23(2)14-15)21-10-4-12-24-17-7-5-16(19)6-8-17/h5-9,11,14H,3-4,10,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyBXWGPCIXWDMDQF-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.40
Rot. Bonds8

About 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine

1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine (PubChem CID 111967423) has the molecular formula C18H25FN4S and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
PubChem CID111967423
Molecular FormulaC18H25FN4S
Molecular Weight348.49 g/mol
Exact Mass348.18
IUPAC Name1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccn(C)c1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C18H25FN4S/c1-3-20-18(22-13-15-9-11-23(2)14-15)21-10-4-12-24-17-7-5-16(19)6-8-17/h5-9,11,14H,3-4,10,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyBXWGPCIXWDMDQF-UHFFFAOYSA-N
XLogP3.40
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.40
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-butyl-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111966941
4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide
CID 111310932
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111967566
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111311109
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111310990
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine
CID 110937924
2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111310992
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111311087
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111310842
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111311273
2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111311567
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967877

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine (CID 111967423) is 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccn(C)c1)NCCCSc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The InChIKey is BXWGPCIXWDMDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4S/c1-3-20-18(22-13-15-9-11-23(2)14-15)21-10-4-12-24-17-7-5-16(19)6-8-17/h5-9,11,14H,3-4,10,12-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine has a molecular weight of 348.49 g/mol, XLogP of 3.40, 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-[(1-methylpyrrol-3-yl)methyl]guanidine is sourced from PubChem (CID 111967423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).