1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

C15H23BrFN3S — CID 111627340

IUPAC1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCCc1cc(Br)ccc1F
InChIInChI=1S/C15H23BrFN3S/c1-18-15(19-8-3-4-10-21-2)20-9-7-12-11-13(16)5-6-14(12)17/h5-6,11H,3-4,7-10H2,1-2H3,(H2,18,19,20)
InChIKeyHHZMNVWAUAUQPQ-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.44
Rot. Bonds8

About 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111627340) has the molecular formula C15H23BrFN3S and a molecular weight of 376.34 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111627340
Molecular FormulaC15H23BrFN3S
Molecular Weight376.34 g/mol
Exact Mass375.08
IUPAC Name1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCCc1cc(Br)ccc1F
InChIInChI=1S/C15H23BrFN3S/c1-18-15(19-8-3-4-10-21-2)20-9-7-12-11-13(16)5-6-14(12)17/h5-6,11H,3-4,7-10H2,1-2H3,(H2,18,19,20)
InChIKeyHHZMNVWAUAUQPQ-UHFFFAOYSA-N
XLogP3.44
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.44
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (CID 111627340) is 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCCc1cc(Br)ccc1F.
What is the InChIKey of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is HHZMNVWAUAUQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFN3S/c1-18-15(19-8-3-4-10-21-2)20-9-7-12-11-13(16)5-6-14(12)17/h5-6,11H,3-4,7-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 376.34 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111627340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).