1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide

C18H23IN4O2S — CID 111894224

IUPAC1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCc1ccc(-c2nc3ccccc3s2)o1.I
InChIInChI=1S/C18H22N4O2S.HI/c1-3-23-11-10-20-18(19-2)21-12-13-8-9-15(24-13)17-22-14-6-4-5-7-16(14)25-17;/h4-9H,3,10-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyVESLSNGFZKFDPS-UHFFFAOYSA-N
MW486.38 g/mol
LogP3.88
Rot. Bonds7

About 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide

1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 111894224) has the molecular formula C18H23IN4O2S and a molecular weight of 486.38 g/mol. Its IUPAC name is 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
PubChem CID111894224
Molecular FormulaC18H23IN4O2S
Molecular Weight486.38 g/mol
Exact Mass486.06
IUPAC Name1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCc1ccc(-c2nc3ccccc3s2)o1.I
InChIInChI=1S/C18H22N4O2S.HI/c1-3-23-11-10-20-18(19-2)21-12-13-8-9-15(24-13)17-22-14-6-4-5-7-16(14)25-17;/h4-9H,3,10-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyVESLSNGFZKFDPS-UHFFFAOYSA-N
XLogP3.88
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945358
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941174
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473941
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110965981
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine
CID 110965982
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952275
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015088
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]acetamide
CID 46456159
1-(2-ethoxyethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111894195
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440168
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222033
4-amino-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]pentanamide
CID 120559538

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (CID 111894224) is 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is CCOCCN/C(=N\C)NCc1ccc(-c2nc3ccccc3s2)o1.I.
What is the InChIKey of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is VESLSNGFZKFDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S.HI/c1-3-23-11-10-20-18(19-2)21-12-13-8-9-15(24-13)17-22-14-6-4-5-7-16(14)25-17;/h4-9H,3,10-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 486.38 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111894224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).