2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine

C14H20FN3O2S — CID 111824690

IUPAC2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C14H20FN3O2S/c1-10(2)7-17-14(16)18-8-12-6-13(15)5-4-11(12)9-21(3,19)20/h4-6H,1,7-9H2,2-3H3,(H3,16,17,18)
InChIKeySDHZVCSZILTAHZ-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.35
Rot. Bonds6

About 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine

2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine (PubChem CID 111824690) has the molecular formula C14H20FN3O2S and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
PubChem CID111824690
Molecular FormulaC14H20FN3O2S
Molecular Weight313.40 g/mol
Exact Mass313.13
IUPAC Name2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C14H20FN3O2S/c1-10(2)7-17-14(16)18-8-12-6-13(15)5-4-11(12)9-21(3,19)20/h4-6H,1,7-9H2,2-3H3,(H3,16,17,18)
InChIKeySDHZVCSZILTAHZ-UHFFFAOYSA-N
XLogP1.35
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.35
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine (CID 111824690) is 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine is C=C(C)CN/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O.
What is the InChIKey of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine?
The InChIKey is SDHZVCSZILTAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2S/c1-10(2)7-17-14(16)18-8-12-6-13(15)5-4-11(12)9-21(3,19)20/h4-6H,1,7-9H2,2-3H3,(H3,16,17,18).
What are the key properties of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine?
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine has a molecular weight of 313.40 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111824690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).