1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine

C18H21N3O2S — CID 111033104

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine
SMILESN/C(=N\CCSc1ccccc1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H21N3O2S/c19-18(20-9-12-24-15-5-2-1-3-6-15)21-14-7-8-16-17(13-14)23-11-4-10-22-16/h1-3,5-8,13H,4,9-12H2,(H3,19,20,21)
InChIKeyZIXRUECGYPRBRJ-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.37
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine (PubChem CID 111033104) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine
PubChem CID111033104
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine
SMILESN/C(=N\CCSc1ccccc1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H21N3O2S/c19-18(20-9-12-24-15-5-2-1-3-6-15)21-14-7-8-16-17(13-14)23-11-4-10-22-16/h1-3,5-8,13H,4,9-12H2,(H3,19,20,21)
InChIKeyZIXRUECGYPRBRJ-UHFFFAOYSA-N
XLogP3.37
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 119148332
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111600704
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine
CID 111816518
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 111799976
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033085
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111031529
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 119117214
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024734
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
CID 119119811

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine (CID 111033104) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine is N/C(=N\CCSc1ccccc1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine?
The InChIKey is ZIXRUECGYPRBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c19-18(20-9-12-24-15-5-2-1-3-6-15)21-14-7-8-16-17(13-14)23-11-4-10-22-16/h1-3,5-8,13H,4,9-12H2,(H3,19,20,21).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine has a molecular weight of 343.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111033104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).