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

C13H19BrFN3S — CID 111344953

IUPAC1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCCc1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFN3S/c1-16-13(18-7-8-19-2)17-6-5-10-9-11(14)3-4-12(10)15/h3-4,9H,5-8H2,1-2H3,(H2,16,17,18)
InChIKeyXBJIVXWBLYTPMU-UHFFFAOYSA-N
MW348.29 g/mol
LogP2.66
Rot. Bonds6

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

1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111344953) has the molecular formula C13H19BrFN3S and a molecular weight of 348.29 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111344953
Molecular FormulaC13H19BrFN3S
Molecular Weight348.29 g/mol
Exact Mass347.05
IUPAC Name1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCCc1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFN3S/c1-16-13(18-7-8-19-2)17-6-5-10-9-11(14)3-4-12(10)15/h3-4,9H,5-8H2,1-2H3,(H2,16,17,18)
InChIKeyXBJIVXWBLYTPMU-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'}

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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-propan-2-ylguanidine
CID 62362010
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (CID 111344953) is 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is C/N=C(\NCCSC)NCCc1cc(Br)ccc1F.
What is the InChIKey of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is XBJIVXWBLYTPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3S/c1-16-13(18-7-8-19-2)17-6-5-10-9-11(14)3-4-12(10)15/h3-4,9H,5-8H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
1-[2-(5-bromo-2-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-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111344953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).