2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide

C18H26FIN4S — CID 111998462

IUPAC2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NC1CCC(SCC)C1.I
InChIInChI=1S/C18H25FN4S.HI/c1-3-21-18(23-15-6-7-16(10-15)24-4-2)22-12-14-9-13(11-20)5-8-17(14)19;/h5,8-9,15-16H,3-4,6-7,10,12H2,1-2H3,(H2,21,22,23);1H
InChIKeyGBFAIWCZIKFYQC-UHFFFAOYSA-N
MW476.40 g/mol
LogP4.04
Rot. Bonds6

About 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111998462) has the molecular formula C18H26FIN4S and a molecular weight of 476.40 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111998462
Molecular FormulaC18H26FIN4S
Molecular Weight476.40 g/mol
Exact Mass476.09
IUPAC Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NC1CCC(SCC)C1.I
InChIInChI=1S/C18H25FN4S.HI/c1-3-21-18(23-15-6-7-16(10-15)24-4-2)22-12-14-9-13(11-20)5-8-17(14)19;/h5,8-9,15-16H,3-4,6-7,10,12H2,1-2H3,(H2,21,22,23);1H
InChIKeyGBFAIWCZIKFYQC-UHFFFAOYSA-N
XLogP4.04
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 54.04
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine
CID 111998463
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
tert-butyl N-[4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide
CID 111994440
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111521777
2-[(5-cyano-2-fluorophenyl)methyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
CID 111992523
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 111996580
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111996336
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 111996581
methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111993763
2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine
CID 111758832
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111985512
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
CID 111997004

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111998462) is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(C#N)ccc1F)NC1CCC(SCC)C1.I.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is GBFAIWCZIKFYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4S.HI/c1-3-21-18(23-15-6-7-16(10-15)24-4-2)22-12-14-9-13(11-20)5-8-17(14)19;/h5,8-9,15-16H,3-4,6-7,10,12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide?
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111998462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).