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

C17H23FN4OS — CID 111986459

IUPAC2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)s1)NCC(O)c1ccccc1F
InChIInChI=1S/C17H23FN4OS/c1-4-19-17(21-10-16-22-11(2)12(3)24-16)20-9-15(23)13-7-5-6-8-14(13)18/h5-8,15,23H,4,9-10H2,1-3H3,(H2,19,20,21)
InChIKeyTVAWLQDXDILIFD-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.69
Rot. Bonds6

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

2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine (PubChem CID 111986459) has the molecular formula C17H23FN4OS and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
PubChem CID111986459
Molecular FormulaC17H23FN4OS
Molecular Weight350.46 g/mol
Exact Mass350.16
IUPAC Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)s1)NCC(O)c1ccccc1F
InChIInChI=1S/C17H23FN4OS/c1-4-19-17(21-10-16-22-11(2)12(3)24-16)20-9-15(23)13-7-5-6-8-14(13)18/h5-8,15,23H,4,9-10H2,1-3H3,(H2,19,20,21)
InChIKeyTVAWLQDXDILIFD-UHFFFAOYSA-N
XLogP2.69
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.69
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'}

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Related Compounds

1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine
CID 111986733
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111986428
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111999457
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257779
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111775032
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420349
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-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111997420
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111771522
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987882
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111771069
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111775385

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine (CID 111986459) is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine is CCN/C(=N\Cc1nc(C)c(C)s1)NCC(O)c1ccccc1F.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine?
The InChIKey is TVAWLQDXDILIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4OS/c1-4-19-17(21-10-16-22-11(2)12(3)24-16)20-9-15(23)13-7-5-6-8-14(13)18/h5-8,15,23H,4,9-10H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine?
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine has a molecular weight of 350.46 g/mol, XLogP of 2.69, 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-(2-fluorophenyl)-2-hydroxyethyl]guanidine is sourced from PubChem (CID 111986459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).