3-(diaminomethylidene)-1-(4-fluoro-2-methylphenyl)-1-propylguanidine

C12H18FN5 — CID 23348854

IUPAC3-(diaminomethylidene)-1-(4-fluoro-2-methylphenyl)-1-propylguanidine
SMILES[H]/N=C(\N=C(N)N)N(CCC)c1ccc(F)cc1C
InChIInChI=1S/C12H18FN5/c1-3-6-18(12(16)17-11(14)15)10-5-4-9(13)7-8(10)2/h4-5,7H,3,6H2,1-2H3,(H5,14,15,16,17)
InChIKeyHJDHRKHWOAZNST-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.56
Rot. Bonds3

About 3-(diaminomethylidene)-1-(4-fluoro-2-methylphenyl)-1-propylguanidine

3-(diaminomethylidene)-1-(4-fluoro-2-methylphenyl)-1-propylguanidine (PubChem CID 23348854) has the molecular formula C12H18FN5 and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-(4-fluoro-2-methylphenyl)-1-propylguanidine.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-(4-fluoro-2-methylphenyl)-1-propylguanidine
PubChem CID23348854
Molecular FormulaC12H18FN5
Molecular Weight251.31 g/mol
Exact Mass251.15
IUPAC Name3-(diaminomethylidene)-1-(4-fluoro-2-methylphenyl)-1-propylguanidine
SMILES[H]/N=C(\N=C(N)N)N(CCC)c1ccc(F)cc1C
InChIInChI=1S/C12H18FN5/c1-3-6-18(12(16)17-11(14)15)10-5-4-9(13)7-8(10)2/h4-5,7H,3,6H2,1-2H3,(H5,14,15,16,17)
InChIKeyHJDHRKHWOAZNST-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
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'}

Analyze 3-(diaminomethylidene)-1-(4-fluoro-2-methylphenyl)-1-propylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1-(4-fluoro-2-methylphenyl)-1-propylguanidine?
The IUPAC name of 3-(diaminomethylidene)-1-(4-fluoro-2-methylphenyl)-1-propylguanidine (CID 23348854) is 3-(diaminomethylidene)-1-(4-fluoro-2-methylphenyl)-1-propylguanidine.
What is the SMILES notation for 3-(diaminomethylidene)-1-(4-fluoro-2-methylphenyl)-1-propylguanidine?
The canonical SMILES for 3-(diaminomethylidene)-1-(4-fluoro-2-methylphenyl)-1-propylguanidine is [H]/N=C(\N=C(N)N)N(CCC)c1ccc(F)cc1C.
What is the InChIKey of 3-(diaminomethylidene)-1-(4-fluoro-2-methylphenyl)-1-propylguanidine?
The InChIKey is HJDHRKHWOAZNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN5/c1-3-6-18(12(16)17-11(14)15)10-5-4-9(13)7-8(10)2/h4-5,7H,3,6H2,1-2H3,(H5,14,15,16,17).
What are the key properties of 3-(diaminomethylidene)-1-(4-fluoro-2-methylphenyl)-1-propylguanidine?
3-(diaminomethylidene)-1-(4-fluoro-2-methylphenyl)-1-propylguanidine has a molecular weight of 251.31 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-(4-fluoro-2-methylphenyl)-1-propylguanidine is sourced from PubChem (CID 23348854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).