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

C17H20BrN3S — CID 141067755

IUPAC1-(2-bromo-5-ethylphenyl)-2-methyl-1-(3-methylsulfanylphenyl)guanidine
SMILESCCc1ccc(Br)c(N(/C(N)=N/C)c2cccc(SC)c2)c1
InChIInChI=1S/C17H20BrN3S/c1-4-12-8-9-15(18)16(10-12)21(17(19)20-2)13-6-5-7-14(11-13)22-3/h5-11H,4H2,1-3H3,(H2,19,20)
InChIKeyMIVWVVMKFGSMEC-UHFFFAOYSA-N
MW378.34 g/mol
LogP4.82
Rot. Bonds4

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

1-(2-bromo-5-ethylphenyl)-2-methyl-1-(3-methylsulfanylphenyl)guanidine (PubChem CID 141067755) has the molecular formula C17H20BrN3S and a molecular weight of 378.34 g/mol. Its IUPAC name is 1-(2-bromo-5-ethylphenyl)-2-methyl-1-(3-methylsulfanylphenyl)guanidine.

Molecular Properties

Compound Name1-(2-bromo-5-ethylphenyl)-2-methyl-1-(3-methylsulfanylphenyl)guanidine
PubChem CID141067755
Molecular FormulaC17H20BrN3S
Molecular Weight378.34 g/mol
Exact Mass377.06
IUPAC Name1-(2-bromo-5-ethylphenyl)-2-methyl-1-(3-methylsulfanylphenyl)guanidine
SMILESCCc1ccc(Br)c(N(/C(N)=N/C)c2cccc(SC)c2)c1
InChIInChI=1S/C17H20BrN3S/c1-4-12-8-9-15(18)16(10-12)21(17(19)20-2)13-6-5-7-14(11-13)22-3/h5-11H,4H2,1-3H3,(H2,19,20)
InChIKeyMIVWVVMKFGSMEC-UHFFFAOYSA-N
XLogP4.82
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethylphenyl)-2-methyl-1-(3-methylsulfanylphenyl)guanidine?
The IUPAC name of 1-(2-bromo-5-ethylphenyl)-2-methyl-1-(3-methylsulfanylphenyl)guanidine (CID 141067755) is 1-(2-bromo-5-ethylphenyl)-2-methyl-1-(3-methylsulfanylphenyl)guanidine.
What is the SMILES notation for 1-(2-bromo-5-ethylphenyl)-2-methyl-1-(3-methylsulfanylphenyl)guanidine?
The canonical SMILES for 1-(2-bromo-5-ethylphenyl)-2-methyl-1-(3-methylsulfanylphenyl)guanidine is CCc1ccc(Br)c(N(/C(N)=N/C)c2cccc(SC)c2)c1.
What is the InChIKey of 1-(2-bromo-5-ethylphenyl)-2-methyl-1-(3-methylsulfanylphenyl)guanidine?
The InChIKey is MIVWVVMKFGSMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3S/c1-4-12-8-9-15(18)16(10-12)21(17(19)20-2)13-6-5-7-14(11-13)22-3/h5-11H,4H2,1-3H3,(H2,19,20).
What are the key properties of 1-(2-bromo-5-ethylphenyl)-2-methyl-1-(3-methylsulfanylphenyl)guanidine?
1-(2-bromo-5-ethylphenyl)-2-methyl-1-(3-methylsulfanylphenyl)guanidine has a molecular weight of 378.34 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-ethylphenyl)-2-methyl-1-(3-methylsulfanylphenyl)guanidine is sourced from PubChem (CID 141067755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).