3-(diaminomethylidene)-1-ethyl-1-(2-ethyl-4-fluorophenyl)guanidine

C12H18FN5 — CID 23348870

IUPAC3-(diaminomethylidene)-1-ethyl-1-(2-ethyl-4-fluorophenyl)guanidine
SMILES[H]/N=C(\N=C(N)N)N(CC)c1ccc(F)cc1CC
InChIInChI=1S/C12H18FN5/c1-3-8-7-9(13)5-6-10(8)18(4-2)12(16)17-11(14)15/h5-7H,3-4H2,1-2H3,(H5,14,15,16,17)
InChIKeyLKTRRSXHKSPOHO-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.42
Rot. Bonds3

About 3-(diaminomethylidene)-1-ethyl-1-(2-ethyl-4-fluorophenyl)guanidine

3-(diaminomethylidene)-1-ethyl-1-(2-ethyl-4-fluorophenyl)guanidine (PubChem CID 23348870) has the molecular formula C12H18FN5 and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-ethyl-1-(2-ethyl-4-fluorophenyl)guanidine.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-ethyl-1-(2-ethyl-4-fluorophenyl)guanidine
PubChem CID23348870
Molecular FormulaC12H18FN5
Molecular Weight251.31 g/mol
Exact Mass251.15
IUPAC Name3-(diaminomethylidene)-1-ethyl-1-(2-ethyl-4-fluorophenyl)guanidine
SMILES[H]/N=C(\N=C(N)N)N(CC)c1ccc(F)cc1CC
InChIInChI=1S/C12H18FN5/c1-3-8-7-9(13)5-6-10(8)18(4-2)12(16)17-11(14)15/h5-7H,3-4H2,1-2H3,(H5,14,15,16,17)
InChIKeyLKTRRSXHKSPOHO-UHFFFAOYSA-N
XLogP1.42
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1-ethyl-1-(2-ethyl-4-fluorophenyl)guanidine?
The IUPAC name of 3-(diaminomethylidene)-1-ethyl-1-(2-ethyl-4-fluorophenyl)guanidine (CID 23348870) is 3-(diaminomethylidene)-1-ethyl-1-(2-ethyl-4-fluorophenyl)guanidine.
What is the SMILES notation for 3-(diaminomethylidene)-1-ethyl-1-(2-ethyl-4-fluorophenyl)guanidine?
The canonical SMILES for 3-(diaminomethylidene)-1-ethyl-1-(2-ethyl-4-fluorophenyl)guanidine is [H]/N=C(\N=C(N)N)N(CC)c1ccc(F)cc1CC.
What is the InChIKey of 3-(diaminomethylidene)-1-ethyl-1-(2-ethyl-4-fluorophenyl)guanidine?
The InChIKey is LKTRRSXHKSPOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN5/c1-3-8-7-9(13)5-6-10(8)18(4-2)12(16)17-11(14)15/h5-7H,3-4H2,1-2H3,(H5,14,15,16,17).
What are the key properties of 3-(diaminomethylidene)-1-ethyl-1-(2-ethyl-4-fluorophenyl)guanidine?
3-(diaminomethylidene)-1-ethyl-1-(2-ethyl-4-fluorophenyl)guanidine has a molecular weight of 251.31 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-ethyl-1-(2-ethyl-4-fluorophenyl)guanidine is sourced from PubChem (CID 23348870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).