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

C15H23BrFN3S — CID 111626034

IUPAC1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCCc1ccc(F)c(Br)c1
InChIInChI=1S/C15H23BrFN3S/c1-18-15(19-8-3-4-10-21-2)20-9-7-12-5-6-14(17)13(16)11-12/h5-6,11H,3-4,7-10H2,1-2H3,(H2,18,19,20)
InChIKeyKJKOYRNZDBQRJX-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.44
Rot. Bonds8

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

1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111626034) has the molecular formula C15H23BrFN3S and a molecular weight of 376.34 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111626034
Molecular FormulaC15H23BrFN3S
Molecular Weight376.34 g/mol
Exact Mass375.08
IUPAC Name1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCCc1ccc(F)c(Br)c1
InChIInChI=1S/C15H23BrFN3S/c1-18-15(19-8-3-4-10-21-2)20-9-7-12-5-6-14(17)13(16)11-12/h5-6,11H,3-4,7-10H2,1-2H3,(H2,18,19,20)
InChIKeyKJKOYRNZDBQRJX-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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Related Compounds

1-[5-(3-Bromophenyl)pentyl]-3-cyano-2-methylguanidine
CID 177656164
N-[(3-bromo-2-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 50913560
N-[(5-bromo-2-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 50913563
1-[2-(3-Bromophenyl)ethyl]-3-cyano-2-(2-fluoroethyl)guanidine
CID 59823886
1-[2-(3-Bromo-4-fluorophenyl)ethyl]-2,3-dimethylguanidine
CID 53591878
1-[(5-Bromo-2-fluorophenyl)methyl]-2-methylguanidine
CID 62359168
2-[(5-Bromo-2-fluorophenyl)methyl]-1-ethylguanidine
CID 62362008
2-[(5-Bromo-2-fluorophenyl)methyl]-1-propylguanidine
CID 62362009
2-[(5-Bromo-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine
CID 62362231
1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 62691745
1-(5-bromo-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 62691747
1-(3-bromo-4-fluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 62693198

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (CID 111626034) is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCCc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is KJKOYRNZDBQRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFN3S/c1-18-15(19-8-3-4-10-21-2)20-9-7-12-5-6-14(17)13(16)11-12/h5-6,11H,3-4,7-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
1-[2-(3-bromo-4-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-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111626034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).