1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide

C19H28FIN4S — CID 111362944

IUPAC1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCc1nc(C)cs1)NCCc1ccccc1F.I
InChIInChI=1S/C19H27FN4S.HI/c1-3-21-19(23-13-11-16-8-4-5-9-17(16)20)22-12-7-6-10-18-24-15(2)14-25-18;/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyDWMNHFQPRZLBRP-UHFFFAOYSA-N
MW490.43 g/mol
LogP4.33
Rot. Bonds9

About 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 111362944) has the molecular formula C19H28FIN4S and a molecular weight of 490.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
PubChem CID111362944
Molecular FormulaC19H28FIN4S
Molecular Weight490.43 g/mol
Exact Mass490.11
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCc1nc(C)cs1)NCCc1ccccc1F.I
InChIInChI=1S/C19H27FN4S.HI/c1-3-21-19(23-13-11-16-8-4-5-9-17(16)20)22-12-7-6-10-18-24-15(2)14-25-18;/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyDWMNHFQPRZLBRP-UHFFFAOYSA-N
XLogP4.33
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 54.33
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

1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111136423
1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 110935338
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111356396
1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111360768
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785942
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111903279
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111362166
1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111161457
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111248397
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111362002
1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362649
methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide
CID 111361106

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide (CID 111362944) is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCCc1nc(C)cs1)NCCc1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The InChIKey is DWMNHFQPRZLBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4S.HI/c1-3-21-19(23-13-11-16-8-4-5-9-17(16)20)22-12-7-6-10-18-24-15(2)14-25-18;/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111362944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).