2-(2-bromo-2-phenylethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine

C17H20BrN3S — CID 174348466

IUPAC2-(2-bromo-2-phenylethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
SMILESCSc1cccc(N(C)/C(N)=N/CC(Br)c2ccccc2)c1
InChIInChI=1S/C17H20BrN3S/c1-21(14-9-6-10-15(11-14)22-2)17(19)20-12-16(18)13-7-4-3-5-8-13/h3-11,16H,12H2,1-2H3,(H2,19,20)
InChIKeyGIEZCJILVJZFIV-UHFFFAOYSA-N
MW378.34 g/mol
LogP4.30
Rot. Bonds5

About 2-(2-bromo-2-phenylethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine

2-(2-bromo-2-phenylethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine (PubChem CID 174348466) has the molecular formula C17H20BrN3S and a molecular weight of 378.34 g/mol. Its IUPAC name is 2-(2-bromo-2-phenylethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine.

Molecular Properties

Compound Name2-(2-bromo-2-phenylethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
PubChem CID174348466
Molecular FormulaC17H20BrN3S
Molecular Weight378.34 g/mol
Exact Mass377.06
IUPAC Name2-(2-bromo-2-phenylethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
SMILESCSc1cccc(N(C)/C(N)=N/CC(Br)c2ccccc2)c1
InChIInChI=1S/C17H20BrN3S/c1-21(14-9-6-10-15(11-14)22-2)17(19)20-12-16(18)13-7-4-3-5-8-13/h3-11,16H,12H2,1-2H3,(H2,19,20)
InChIKeyGIEZCJILVJZFIV-UHFFFAOYSA-N
XLogP4.30
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2-(2-bromo-2-phenylethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
The IUPAC name of 2-(2-bromo-2-phenylethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine (CID 174348466) is 2-(2-bromo-2-phenylethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine.
What is the SMILES notation for 2-(2-bromo-2-phenylethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
The canonical SMILES for 2-(2-bromo-2-phenylethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine is CSc1cccc(N(C)/C(N)=N/CC(Br)c2ccccc2)c1.
What is the InChIKey of 2-(2-bromo-2-phenylethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
The InChIKey is GIEZCJILVJZFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3S/c1-21(14-9-6-10-15(11-14)22-2)17(19)20-12-16(18)13-7-4-3-5-8-13/h3-11,16H,12H2,1-2H3,(H2,19,20).
What are the key properties of 2-(2-bromo-2-phenylethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine?
2-(2-bromo-2-phenylethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine has a molecular weight of 378.34 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-2-phenylethyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine is sourced from PubChem (CID 174348466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).