1-[(3-cyanophenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine

C19H21FN4O2S — CID 109445167

IUPAC1-[(3-cyanophenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(C#N)c1)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C19H21FN4O2S/c1-22-19(23-11-15-5-3-4-14(8-15)10-21)24-12-17-9-18(20)7-6-16(17)13-27(2,25)26/h3-9H,11-13H2,1-2H3,(H2,22,23,24)
InChIKeyGQSKGPLTQTYRDI-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.11
Rot. Bonds6

About 1-[(3-cyanophenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine

1-[(3-cyanophenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 109445167) has the molecular formula C19H21FN4O2S and a molecular weight of 388.47 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
PubChem CID109445167
Molecular FormulaC19H21FN4O2S
Molecular Weight388.47 g/mol
Exact Mass388.14
IUPAC Name1-[(3-cyanophenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(C#N)c1)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C19H21FN4O2S/c1-22-19(23-11-15-5-3-4-14(8-15)10-21)24-12-17-9-18(20)7-6-16(17)13-27(2,25)26/h3-9H,11-13H2,1-2H3,(H2,22,23,24)
InChIKeyGQSKGPLTQTYRDI-UHFFFAOYSA-N
XLogP2.11
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.11
H-Bond Donors ≤ 52
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-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445372
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109445645
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445730
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 111824654
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 109446253
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 109445125
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109444844
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109446424
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445098
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445468
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(5-phenylpentyl)guanidine
CID 109445981
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109446015

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine (CID 109445167) is 1-[(3-cyanophenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1cccc(C#N)c1)NCc1cc(F)ccc1CS(C)(=O)=O.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is GQSKGPLTQTYRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2S/c1-22-19(23-11-15-5-3-4-14(8-15)10-21)24-12-17-9-18(20)7-6-16(17)13-27(2,25)26/h3-9H,11-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
1-[(3-cyanophenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 388.47 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 109445167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).