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

C16H21FN4OS — CID 111520657

IUPAC1-[2-(4-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncc(C)s1)N(C)CCOc1ccc(F)cc1
InChIInChI=1S/C16H21FN4OS/c1-12-10-19-15(23-12)11-20-16(18-2)21(3)8-9-22-14-6-4-13(17)5-7-14/h4-7,10H,8-9,11H2,1-3H3,(H,18,20)
InChIKeyRRPMKXCWVFSCEJ-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.68
Rot. Bonds6

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

1-[2-(4-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111520657) has the molecular formula C16H21FN4OS and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111520657
Molecular FormulaC16H21FN4OS
Molecular Weight336.44 g/mol
Exact Mass336.14
IUPAC Name1-[2-(4-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncc(C)s1)N(C)CCOc1ccc(F)cc1
InChIInChI=1S/C16H21FN4OS/c1-12-10-19-15(23-12)11-20-16(18-2)21(3)8-9-22-14-6-4-13(17)5-7-14/h4-7,10H,8-9,11H2,1-3H3,(H,18,20)
InChIKeyRRPMKXCWVFSCEJ-UHFFFAOYSA-N
XLogP2.68
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
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-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111308502
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111513990
2-[[N-[2-(4-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501716
1-[2-(4-tert-butylphenoxy)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111517849
N-ethyl-2-[3-[[[N-[2-(4-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111419019
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111308116
1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111273217
3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111513951
3-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273776
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 75420952
3-[3-(4-fluorophenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498917
1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524395

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111520657) is 1-[2-(4-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is C/N=C(\NCc1ncc(C)s1)N(C)CCOc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is RRPMKXCWVFSCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4OS/c1-12-10-19-15(23-12)11-20-16(18-2)21(3)8-9-22-14-6-4-13(17)5-7-14/h4-7,10H,8-9,11H2,1-3H3,(H,18,20).
What are the key properties of 1-[2-(4-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
1-[2-(4-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 336.44 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111520657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).