1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine

C17H23FN4S — CID 111361625

IUPAC1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
SMILESCCc1nc(CCN/C(=N\C)NCCc2ccccc2F)cs1
InChIInChI=1S/C17H23FN4S/c1-3-16-22-14(12-23-16)9-11-21-17(19-2)20-10-8-13-6-4-5-7-15(13)18/h4-7,12H,3,8-11H2,1-2H3,(H2,19,20,21)
InChIKeyIXIDXTILCCHMMW-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.79
Rot. Bonds7

About 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine

1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111361625) has the molecular formula C17H23FN4S and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111361625
Molecular FormulaC17H23FN4S
Molecular Weight334.46 g/mol
Exact Mass334.16
IUPAC Name1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
SMILESCCc1nc(CCN/C(=N\C)NCCc2ccccc2F)cs1
InChIInChI=1S/C17H23FN4S/c1-3-16-22-14(12-23-16)9-11-21-17(19-2)20-10-8-13-6-4-5-7-15(13)18/h4-7,12H,3,8-11H2,1-2H3,(H2,19,20,21)
InChIKeyIXIDXTILCCHMMW-UHFFFAOYSA-N
XLogP2.79
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.79
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'}

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Related Compounds

1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361624
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine
CID 111265709
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111361618
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111831251
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359411
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111766952
1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
CID 111196114
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850889
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556273
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410174
1-[(2,4-dichlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111197489

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine (CID 111361625) is 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine is CCc1nc(CCN/C(=N\C)NCCc2ccccc2F)cs1.
What is the InChIKey of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is IXIDXTILCCHMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4S/c1-3-16-22-14(12-23-16)9-11-21-17(19-2)20-10-8-13-6-4-5-7-15(13)18/h4-7,12H,3,8-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 334.46 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111361625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).