1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C18H30FIN4S — CID 111311273

IUPAC1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(C)C1)NCCCSc1ccc(F)cc1.I
InChIInChI=1S/C18H29FN4S.HI/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;/h5-8,15H,3-4,9-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyWNYMZFJFHGHDQU-UHFFFAOYSA-N
MW480.44 g/mol
LogP3.43
Rot. Bonds8

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

1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111311273) has the molecular formula C18H30FIN4S and a molecular weight of 480.44 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111311273
Molecular FormulaC18H30FIN4S
Molecular Weight480.44 g/mol
Exact Mass480.12
IUPAC Name1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(C)C1)NCCCSc1ccc(F)cc1.I
InChIInChI=1S/C18H29FN4S.HI/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;/h5-8,15H,3-4,9-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyWNYMZFJFHGHDQU-UHFFFAOYSA-N
XLogP3.43
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 53.43
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111310954
2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111310992
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111311313
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111311079
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111311449
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111311579
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111311251
1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111311056
N-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide
CID 111311472
1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine
CID 111372049
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-(oxan-4-yloxy)propyl]guanidine
CID 111667364

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111311273) is 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(C)C1)NCCCSc1ccc(F)cc1.I.
What is the InChIKey of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is WNYMZFJFHGHDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4S.HI/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;/h5-8,15H,3-4,9-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 480.44 g/mol, XLogP of 3.43, 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-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111311273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).