1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine

C15H13BrF3N3S2 — CID 174396174

IUPAC1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine
SMILES[H]/N=C(\N)N(c1cccc(SC)c1)c1cc(SC(F)(F)F)ccc1Br
InChIInChI=1S/C15H13BrF3N3S2/c1-23-10-4-2-3-9(7-10)22(14(20)21)13-8-11(5-6-12(13)16)24-15(17,18)19/h2-8H,1H3,(H3,20,21)
InChIKeyUXSHMBDDCLZVED-UHFFFAOYSA-N
MW436.32 g/mol
LogP5.81
Rot. Bonds4

About 1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine

1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine (PubChem CID 174396174) has the molecular formula C15H13BrF3N3S2 and a molecular weight of 436.32 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine
PubChem CID174396174
Molecular FormulaC15H13BrF3N3S2
Molecular Weight436.32 g/mol
Exact Mass434.97
IUPAC Name1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine
SMILES[H]/N=C(\N)N(c1cccc(SC)c1)c1cc(SC(F)(F)F)ccc1Br
InChIInChI=1S/C15H13BrF3N3S2/c1-23-10-4-2-3-9(7-10)22(14(20)21)13-8-11(5-6-12(13)16)24-15(17,18)19/h2-8H,1H3,(H3,20,21)
InChIKeyUXSHMBDDCLZVED-UHFFFAOYSA-N
XLogP5.81
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.32
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine?
The IUPAC name of 1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine (CID 174396174) is 1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine is [H]/N=C(\N)N(c1cccc(SC)c1)c1cc(SC(F)(F)F)ccc1Br.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine?
The InChIKey is UXSHMBDDCLZVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N3S2/c1-23-10-4-2-3-9(7-10)22(14(20)21)13-8-11(5-6-12(13)16)24-15(17,18)19/h2-8H,1H3,(H3,20,21).
What are the key properties of 1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine?
1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine has a molecular weight of 436.32 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine is sourced from PubChem (CID 174396174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).