2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide

C16H24BrIN4OS2 — CID 109456855

IUPAC2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)cs1)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C16H23BrN4OS2.HI/c1-5-18-16(19-7-14-6-12(17)9-23-14)21(3)8-13-10-24-15(20-13)11(2)22-4;/h6,9-11H,5,7-8H2,1-4H3,(H,18,19);1H
InChIKeyZJIQNWKXTGCPDJ-UHFFFAOYSA-N
MW559.34 g/mol
LogP4.89
Rot. Bonds7

About 2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide

2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide (PubChem CID 109456855) has the molecular formula C16H24BrIN4OS2 and a molecular weight of 559.34 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
PubChem CID109456855
Molecular FormulaC16H24BrIN4OS2
Molecular Weight559.34 g/mol
Exact Mass557.96
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)cs1)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C16H23BrN4OS2.HI/c1-5-18-16(19-7-14-6-12(17)9-23-14)21(3)8-13-10-24-15(20-13)11(2)22-4;/h6,9-11H,5,7-8H2,1-4H3,(H,18,19);1H
InChIKeyZJIQNWKXTGCPDJ-UHFFFAOYSA-N
XLogP4.89
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.34
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424794
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-propylguanidine
CID 109456260
2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456184
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 109455226
2-[2-(diethylamino)propyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109457195
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 109455516
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-(2-methoxy-2-methylpropyl)-1-methylguanidine
CID 109454704
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[(4-methoxy-3-methylphenyl)methyl]-1-methylguanidine
CID 109455918
3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456844
2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109455553
3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109455811
3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109456627

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide (CID 109456855) is 2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\Cc1cc(Br)cs1)N(C)Cc1csc(C(C)OC)n1.I.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide?
The InChIKey is ZJIQNWKXTGCPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4OS2.HI/c1-5-18-16(19-7-14-6-12(17)9-23-14)21(3)8-13-10-24-15(20-13)11(2)22-4;/h6,9-11H,5,7-8H2,1-4H3,(H,18,19);1H.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide?
2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide has a molecular weight of 559.34 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 109456855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).