1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide

C18H22IN5O2S — CID 111270314

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cn2ccsc2n1)NCC1COc2ccccc2O1.I
InChIInChI=1S/C18H21N5O2S.HI/c1-2-19-17(20-9-13-11-23-7-8-26-18(23)22-13)21-10-14-12-24-15-5-3-4-6-16(15)25-14;/h3-8,11,14H,2,9-10,12H2,1H3,(H2,19,20,21);1H
InChIKeyOAOMBFLLHUYQQZ-UHFFFAOYSA-N
MW499.38 g/mol
LogP2.91
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide (PubChem CID 111270314) has the molecular formula C18H22IN5O2S and a molecular weight of 499.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide
PubChem CID111270314
Molecular FormulaC18H22IN5O2S
Molecular Weight499.38 g/mol
Exact Mass499.05
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cn2ccsc2n1)NCC1COc2ccccc2O1.I
InChIInChI=1S/C18H21N5O2S.HI/c1-2-19-17(20-9-13-11-23-7-8-26-18(23)22-13)21-10-14-12-24-15-5-3-4-6-16(15)25-14;/h3-8,11,14H,2,9-10,12H2,1H3,(H2,19,20,21);1H
InChIKeyOAOMBFLLHUYQQZ-UHFFFAOYSA-N
XLogP2.91
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.38
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 109418342
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111271046
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617450
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602358
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111218124
1-tert-butyl-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 110965922
1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(2-methylphenyl)methyl]guanidine
CID 111358950
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266924
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111271049
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111270322
4-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111270264
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111271136

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide (CID 111270314) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cn2ccsc2n1)NCC1COc2ccccc2O1.I.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide?
The InChIKey is OAOMBFLLHUYQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S.HI/c1-2-19-17(20-9-13-11-23-7-8-26-18(23)22-13)21-10-14-12-24-15-5-3-4-6-16(15)25-14;/h3-8,11,14H,2,9-10,12H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide has a molecular weight of 499.38 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111270314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).