2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide

C17H24FIN4OS — CID 111986428

IUPAC2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)s1)NCC(O)c1ccc(F)cc1.I
InChIInChI=1S/C17H23FN4OS.HI/c1-4-19-17(21-10-16-22-11(2)12(3)24-16)20-9-15(23)13-5-7-14(18)8-6-13;/h5-8,15,23H,4,9-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyOLPKVLDYXKJXMR-UHFFFAOYSA-N
MW478.38 g/mol
LogP3.31
Rot. Bonds6

About 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide

2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide (PubChem CID 111986428) has the molecular formula C17H24FIN4OS and a molecular weight of 478.38 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
PubChem CID111986428
Molecular FormulaC17H24FIN4OS
Molecular Weight478.38 g/mol
Exact Mass478.07
IUPAC Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)s1)NCC(O)c1ccc(F)cc1.I
InChIInChI=1S/C17H23FN4OS.HI/c1-4-19-17(21-10-16-22-11(2)12(3)24-16)20-9-15(23)13-5-7-14(18)8-6-13;/h5-8,15,23H,4,9-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyOLPKVLDYXKJXMR-UHFFFAOYSA-N
XLogP3.31
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111986459
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine
CID 111986733
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111989443
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111535273
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987882
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420569
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111771069
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245214
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111775385
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine
CID 111776006
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111775031
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111266648

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide (CID 111986428) is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)s1)NCC(O)c1ccc(F)cc1.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The InChIKey is OLPKVLDYXKJXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4OS.HI/c1-4-19-17(21-10-16-22-11(2)12(3)24-16)20-9-15(23)13-5-7-14(18)8-6-13;/h5-8,15,23H,4,9-10H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide is sourced from PubChem (CID 111986428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).