1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

C17H25F2N3OS — CID 109439503

IUPAC1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2cc(F)ccc2F)C1
InChIInChI=1S/C17H25F2N3OS/c1-3-24(23)15-6-4-5-14(10-15)22-17(20-2)21-11-12-9-13(18)7-8-16(12)19/h7-9,14-15H,3-6,10-11H2,1-2H3,(H2,20,21,22)
InChIKeyMOXNFFXUNGBEJP-UHFFFAOYSA-N
MW357.47 g/mol
LogP2.71
Rot. Bonds5

About 1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (PubChem CID 109439503) has the molecular formula C17H25F2N3OS and a molecular weight of 357.47 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
PubChem CID109439503
Molecular FormulaC17H25F2N3OS
Molecular Weight357.47 g/mol
Exact Mass357.17
IUPAC Name1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2cc(F)ccc2F)C1
InChIInChI=1S/C17H25F2N3OS/c1-3-24(23)15-6-4-5-14(10-15)22-17(20-2)21-11-12-9-13(18)7-8-16(12)19/h7-9,14-15H,3-6,10-11H2,1-2H3,(H2,20,21,22)
InChIKeyMOXNFFXUNGBEJP-UHFFFAOYSA-N
XLogP2.71
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438224
1-[(4-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437509
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-[(2,4-dimethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109441280
1-cyclohexyl-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 111546661
1-cyclopentyl-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111779634
1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109436976
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109439072
1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 109437045
1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109440692
1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 109439467

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (CID 109439503) is 1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is CCS(=O)C1CCCC(N/C(=N/C)NCc2cc(F)ccc2F)C1.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The InChIKey is MOXNFFXUNGBEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3OS/c1-3-24(23)15-6-4-5-14(10-15)22-17(20-2)21-11-12-9-13(18)7-8-16(12)19/h7-9,14-15H,3-6,10-11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine has a molecular weight of 357.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is sourced from PubChem (CID 109439503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).