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

C15H23BrFN3S — CID 111629018

IUPAC2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Br)c(F)c1)NCCCCSC
InChIInChI=1S/C15H23BrFN3S/c1-3-18-15(19-8-4-5-9-21-2)20-11-12-6-7-13(16)14(17)10-12/h6-7,10H,3-5,8-9,11H2,1-2H3,(H2,18,19,20)
InChIKeyLEUUKRLMULXHMK-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.79
Rot. Bonds8

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

2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111629018) has the molecular formula C15H23BrFN3S and a molecular weight of 376.34 g/mol. Its IUPAC name is 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111629018
Molecular FormulaC15H23BrFN3S
Molecular Weight376.34 g/mol
Exact Mass375.08
IUPAC Name2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Br)c(F)c1)NCCCCSC
InChIInChI=1S/C15H23BrFN3S/c1-3-18-15(19-8-4-5-9-21-2)20-11-12-6-7-13(16)14(17)10-12/h6-7,10H,3-5,8-9,11H2,1-2H3,(H2,18,19,20)
InChIKeyLEUUKRLMULXHMK-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
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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Related Compounds

Thiazolamine, 4,5-dihydro-N-((4-bromophenyl)methyl)-
CID 3055292
2-[(2-Bromo-5-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine
CID 75511951
N-[(3-bromo-2-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 50913560
N-[(2-bromo-5-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 50913562
N-[(5-bromo-2-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 50913563
6-[(4-bromophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129275077
6-[(4-bromophenyl)methylsulfanyl]-3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129275114
6-[(4-bromophenyl)methylsulfanyl]-3-[(3-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129275130
N-[(4-bromo-2-fluorophenyl)methyl]-2-methylsulfanylethanamine
CID 60658219
1-[(2-Bromo-5-fluorophenyl)methyl]-2-methylguanidine
CID 62359164
1-[(5-Bromo-2-fluorophenyl)methyl]-2-methylguanidine
CID 62359168
2-[(5-Bromo-2-fluorophenyl)methyl]-1-ethylguanidine
CID 62362008

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine (CID 111629018) is 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine is CCN/C(=N\Cc1ccc(Br)c(F)c1)NCCCCSC.
What is the InChIKey of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is LEUUKRLMULXHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFN3S/c1-3-18-15(19-8-4-5-9-21-2)20-11-12-6-7-13(16)14(17)10-12/h6-7,10H,3-5,8-9,11H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine?
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 376.34 g/mol, XLogP of 3.79, 8 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-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111629018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).