1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C17H24BrIN4S — CID 111515814

IUPAC1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)NC(C)c1ccccc1Br.I
InChIInChI=1S/C17H23BrN4S.HI/c1-4-13-10-20-16(23-13)11-21-17(19-5-2)22-12(3)14-8-6-7-9-15(14)18;/h6-10,12H,4-5,11H2,1-3H3,(H2,19,21,22);1H
InChIKeyVHSVFWPJOFZLGV-UHFFFAOYSA-N
MW523.28 g/mol
LogP4.90
Rot. Bonds6

About 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111515814) has the molecular formula C17H24BrIN4S and a molecular weight of 523.28 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111515814
Molecular FormulaC17H24BrIN4S
Molecular Weight523.28 g/mol
Exact Mass521.99
IUPAC Name1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)NC(C)c1ccccc1Br.I
InChIInChI=1S/C17H23BrN4S.HI/c1-4-13-10-20-16(23-13)11-21-17(19-5-2)22-12(3)14-8-6-7-9-15(14)18;/h6-10,12H,4-5,11H2,1-3H3,(H2,19,21,22);1H
InChIKeyVHSVFWPJOFZLGV-UHFFFAOYSA-N
XLogP4.90
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.28
LogP ≤ 54.90
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111515796
1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111515797
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111515758
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111511692
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111509826
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111534907
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111515786
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111534645
1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947847
1-cyclopropyl-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111495600
1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515674
1-[1-(2-bromophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
CID 111322204

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111515814) is 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(CC)s1)NC(C)c1ccccc1Br.I.
What is the InChIKey of 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is VHSVFWPJOFZLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4S.HI/c1-4-13-10-20-16(23-13)11-21-17(19-5-2)22-12(3)14-8-6-7-9-15(14)18;/h6-10,12H,4-5,11H2,1-3H3,(H2,19,21,22);1H.
What are the key properties of 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 523.28 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111515814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).