2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

C18H24BrN3O2S — CID 111892995

IUPAC2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)NCc1sccc1C
InChIInChI=1S/C18H24BrN3O2S/c1-5-20-18(22-11-16-12(2)6-7-25-16)21-10-13-8-14(19)17(24-4)15(9-13)23-3/h6-9H,5,10-11H2,1-4H3,(H2,20,21,22)
InChIKeyBORIGUJDWOOVEX-UHFFFAOYSA-N
MW426.38 g/mol
LogP4.09
Rot. Bonds7

About 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111892995) has the molecular formula C18H24BrN3O2S and a molecular weight of 426.38 g/mol. Its IUPAC name is 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111892995
Molecular FormulaC18H24BrN3O2S
Molecular Weight426.38 g/mol
Exact Mass425.08
IUPAC Name2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)NCc1sccc1C
InChIInChI=1S/C18H24BrN3O2S/c1-5-20-18(22-11-16-12(2)6-7-25-16)21-10-13-8-14(19)17(24-4)15(9-13)23-3/h6-9H,5,10-11H2,1-4H3,(H2,20,21,22)
InChIKeyBORIGUJDWOOVEX-UHFFFAOYSA-N
XLogP4.09
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111249335
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849859
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111987601
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110966081
2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893050
methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111894083
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111776033
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111893870
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111893015
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 110991495
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111944526
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111961714

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111892995) is 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)NCc1sccc1C.
What is the InChIKey of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is BORIGUJDWOOVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O2S/c1-5-20-18(22-11-16-12(2)6-7-25-16)21-10-13-8-14(19)17(24-4)15(9-13)23-3/h6-9H,5,10-11H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 426.38 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111892995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).