1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

C17H29FN4S — CID 111629050

IUPAC1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCCCN(C)c1ccccc1F
InChIInChI=1S/C17H29FN4S/c1-19-17(20-11-6-7-14-23-3)21-12-8-13-22(2)16-10-5-4-9-15(16)18/h4-5,9-10H,6-8,11-14H2,1-3H3,(H2,19,20,21)
InChIKeyYYMCZYQWISRSJR-UHFFFAOYSA-N
MW340.51 g/mol
LogP2.96
Rot. Bonds10

About 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111629050) has the molecular formula C17H29FN4S and a molecular weight of 340.51 g/mol. Its IUPAC name is 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111629050
Molecular FormulaC17H29FN4S
Molecular Weight340.51 g/mol
Exact Mass340.21
IUPAC Name1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCCCN(C)c1ccccc1F
InChIInChI=1S/C17H29FN4S/c1-19-17(20-11-6-7-14-23-3)21-12-8-13-22(2)16-10-5-4-9-15(16)18/h4-5,9-10H,6-8,11-14H2,1-3H3,(H2,19,20,21)
InChIKeyYYMCZYQWISRSJR-UHFFFAOYSA-N
XLogP2.96
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111944454
2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627777
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626539
1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258984
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111785925
1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646937
1-[7-(dimethylamino)heptyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628338
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627945
N-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55954994
1-[3-(2-fluoro-N-methylanilino)propyl]-2-propylguanidine
CID 111077591
1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361404

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (CID 111629050) is 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCCCN(C)c1ccccc1F.
What is the InChIKey of 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is YYMCZYQWISRSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4S/c1-19-17(20-11-6-7-14-23-3)21-12-8-13-22(2)16-10-5-4-9-15(16)18/h4-5,9-10H,6-8,11-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 340.51 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111629050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).