1-(2-bromo-5-ethylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine

C17H20BrN3S2 — CID 18751849

IUPAC1-(2-bromo-5-ethylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine
SMILESCCSc1ccc(Br)c(N(C)/C(N)=N/c2cccc(SC)c2)c1
InChIInChI=1S/C17H20BrN3S2/c1-4-23-14-8-9-15(18)16(11-14)21(2)17(19)20-12-6-5-7-13(10-12)22-3/h5-11H,4H2,1-3H3,(H2,19,20)
InChIKeyWRRBBYIPWVLTIZ-UHFFFAOYSA-N
MW410.41 g/mol
LogP5.37
Rot. Bonds5

About 1-(2-bromo-5-ethylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine

1-(2-bromo-5-ethylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine (PubChem CID 18751849) has the molecular formula C17H20BrN3S2 and a molecular weight of 410.41 g/mol. Its IUPAC name is 1-(2-bromo-5-ethylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine.

Molecular Properties

Compound Name1-(2-bromo-5-ethylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine
PubChem CID18751849
Molecular FormulaC17H20BrN3S2
Molecular Weight410.41 g/mol
Exact Mass409.03
IUPAC Name1-(2-bromo-5-ethylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine
SMILESCCSc1ccc(Br)c(N(C)/C(N)=N/c2cccc(SC)c2)c1
InChIInChI=1S/C17H20BrN3S2/c1-4-23-14-8-9-15(18)16(11-14)21(2)17(19)20-12-6-5-7-13(10-12)22-3/h5-11H,4H2,1-3H3,(H2,19,20)
InChIKeyWRRBBYIPWVLTIZ-UHFFFAOYSA-N
XLogP5.37
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.41
LogP ≤ 55.37
H-Bond Donors ≤ 51
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-ethylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine?
The IUPAC name of 1-(2-bromo-5-ethylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine (CID 18751849) is 1-(2-bromo-5-ethylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine.
What is the SMILES notation for 1-(2-bromo-5-ethylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine?
The canonical SMILES for 1-(2-bromo-5-ethylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine is CCSc1ccc(Br)c(N(C)/C(N)=N/c2cccc(SC)c2)c1.
What is the InChIKey of 1-(2-bromo-5-ethylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine?
The InChIKey is WRRBBYIPWVLTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3S2/c1-4-23-14-8-9-15(18)16(11-14)21(2)17(19)20-12-6-5-7-13(10-12)22-3/h5-11H,4H2,1-3H3,(H2,19,20).
What are the key properties of 1-(2-bromo-5-ethylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine?
1-(2-bromo-5-ethylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine has a molecular weight of 410.41 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-ethylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine is sourced from PubChem (CID 18751849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).