1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine

C13H19BrFN3S — CID 111345411

IUPAC1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H19BrFN3S/c1-16-13(18-7-8-19-2)17-6-5-10-3-4-12(15)11(14)9-10/h3-4,9H,5-8H2,1-2H3,(H2,16,17,18)
InChIKeyLRDCRSDYZURVRK-UHFFFAOYSA-N
MW348.29 g/mol
LogP2.66
Rot. Bonds6

About 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine

1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111345411) has the molecular formula C13H19BrFN3S and a molecular weight of 348.29 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111345411
Molecular FormulaC13H19BrFN3S
Molecular Weight348.29 g/mol
Exact Mass347.05
IUPAC Name1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H19BrFN3S/c1-16-13(18-7-8-19-2)17-6-5-10-3-4-12(15)11(14)9-10/h3-4,9H,5-8H2,1-2H3,(H2,16,17,18)
InChIKeyLRDCRSDYZURVRK-UHFFFAOYSA-N
XLogP2.66
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine 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 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (CID 111345411) is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is C/N=C(\NCCSC)NCCc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is LRDCRSDYZURVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3S/c1-16-13(18-7-8-19-2)17-6-5-10-3-4-12(15)11(14)9-10/h3-4,9H,5-8H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 348.29 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111345411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).