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

C13H19BrFN3S — CID 111343871

IUPAC2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Br)c(F)c1)NCCSC
InChIInChI=1S/C13H19BrFN3S/c1-3-16-13(17-6-7-19-2)18-9-10-4-5-11(14)12(15)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H2,16,17,18)
InChIKeyLCROJTXFROAOEZ-UHFFFAOYSA-N
MW348.29 g/mol
LogP3.01
Rot. Bonds6

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

2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111343871) has the molecular formula C13H19BrFN3S and a molecular weight of 348.29 g/mol. Its IUPAC name is 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111343871
Molecular FormulaC13H19BrFN3S
Molecular Weight348.29 g/mol
Exact Mass347.05
IUPAC Name2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Br)c(F)c1)NCCSC
InChIInChI=1S/C13H19BrFN3S/c1-3-16-13(17-6-7-19-2)18-9-10-4-5-11(14)12(15)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H2,16,17,18)
InChIKeyLCROJTXFROAOEZ-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
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 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-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 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine (CID 111343871) is 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine is CCN/C(=N\Cc1ccc(Br)c(F)c1)NCCSC.
What is the InChIKey of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is LCROJTXFROAOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3S/c1-3-16-13(17-6-7-19-2)18-9-10-4-5-11(14)12(15)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 348.29 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111343871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).