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

C18H25FN4S — CID 111395221

IUPAC1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
SMILESCCc1nc(CCN/C(=N\C)NCCc2cccc(F)c2)sc1C
InChIInChI=1S/C18H25FN4S/c1-4-16-13(2)24-17(23-16)9-11-22-18(20-3)21-10-8-14-6-5-7-15(19)12-14/h5-7,12H,4,8-11H2,1-3H3,(H2,20,21,22)
InChIKeyYZPRLQIVUUXOBR-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.10
Rot. Bonds7

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

1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111395221) has the molecular formula C18H25FN4S and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111395221
Molecular FormulaC18H25FN4S
Molecular Weight348.49 g/mol
Exact Mass348.18
IUPAC Name1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
SMILESCCc1nc(CCN/C(=N\C)NCCc2cccc(F)c2)sc1C
InChIInChI=1S/C18H25FN4S/c1-4-16-13(2)24-17(23-16)9-11-22-18(20-3)21-10-8-14-6-5-7-15(19)12-14/h5-7,12H,4,8-11H2,1-3H3,(H2,20,21,22)
InChIKeyYZPRLQIVUUXOBR-UHFFFAOYSA-N
XLogP3.10
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.10
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-(3-chlorophenyl)ethyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111357805
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230707
1-[(3-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111176524
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233372
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251597
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349464
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111519028
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474885
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445734
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111839899
1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395128
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182713

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine (CID 111395221) is 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine is CCc1nc(CCN/C(=N\C)NCCc2cccc(F)c2)sc1C.
What is the InChIKey of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is YZPRLQIVUUXOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4S/c1-4-16-13(2)24-17(23-16)9-11-22-18(20-3)21-10-8-14-6-5-7-15(19)12-14/h5-7,12H,4,8-11H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 348.49 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111395221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).