1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C15H20FIN4S — CID 111517080

IUPAC1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1F)NCc1ncc(C)s1.I
InChIInChI=1S/C15H19FN4S.HI/c1-11-9-19-14(21-11)10-20-15(17-2)18-8-7-12-5-3-4-6-13(12)16;/h3-6,9H,7-8,10H2,1-2H3,(H2,17,18,20);1H
InChIKeyMKACUBFCVLQJJJ-UHFFFAOYSA-N
MW434.32 g/mol
LogP3.12
Rot. Bonds5

About 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111517080) has the molecular formula C15H20FIN4S and a molecular weight of 434.32 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111517080
Molecular FormulaC15H20FIN4S
Molecular Weight434.32 g/mol
Exact Mass434.04
IUPAC Name1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1F)NCc1ncc(C)s1.I
InChIInChI=1S/C15H19FN4S.HI/c1-11-9-19-14(21-11)10-20-15(17-2)18-8-7-12-5-3-4-6-13(12)16;/h3-6,9H,7-8,10H2,1-2H3,(H2,17,18,20);1H
InChIKeyMKACUBFCVLQJJJ-UHFFFAOYSA-N
XLogP3.12
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 53.12
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

1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111517081
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111796735
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111519028
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111513777
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522359
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111516922
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111518102
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111523478
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362744
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111525214
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109402744

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111517080) is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1ccccc1F)NCc1ncc(C)s1.I.
What is the InChIKey of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is MKACUBFCVLQJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4S.HI/c1-11-9-19-14(21-11)10-20-15(17-2)18-8-7-12-5-3-4-6-13(12)16;/h3-6,9H,7-8,10H2,1-2H3,(H2,17,18,20);1H.
What are the key properties of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 434.32 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111517080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).