N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide

C17H26IN3O2S — CID 111091110

IUPACN'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCC(C)(C/N=C(\N)N1CCSCC1)c1ccc2c(c1)OCCO2.I
InChIInChI=1S/C17H25N3O2S.HI/c1-17(2,12-19-16(18)20-5-9-23-10-6-20)13-3-4-14-15(11-13)22-8-7-21-14;/h3-4,11H,5-10,12H2,1-2H3,(H2,18,19);1H
InChIKeyQXYBARGOWYRFEK-UHFFFAOYSA-N
MW463.39 g/mol
LogP2.72
Rot. Bonds3

About N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111091110) has the molecular formula C17H26IN3O2S and a molecular weight of 463.39 g/mol. Its IUPAC name is N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111091110
Molecular FormulaC17H26IN3O2S
Molecular Weight463.39 g/mol
Exact Mass463.08
IUPAC NameN'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCC(C)(C/N=C(\N)N1CCSCC1)c1ccc2c(c1)OCCO2.I
InChIInChI=1S/C17H25N3O2S.HI/c1-17(2,12-19-16(18)20-5-9-23-10-6-20)13-3-4-14-15(11-13)22-8-7-21-14;/h3-4,11H,5-10,12H2,1-2H3,(H2,18,19);1H
InChIKeyQXYBARGOWYRFEK-UHFFFAOYSA-N
XLogP2.72
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylpiperidine-1-carboximidamide
CID 110920365
N'-[2-(4-bromophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111070123
N'-[2-(4-bromophenyl)-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide
CID 111070095
1-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine
CID 110030778
N'-[2-(3-bromophenyl)-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide
CID 111096268
N'-[2-(2-chlorophenyl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111100273
N'-[2-(4-ethylphenyl)-2-methylpropyl]morpholine-4-carboximidamide
CID 111859849
N'-[2-(3-chlorophenyl)-2-methylpropyl]morpholine-4-carboximidamide
CID 111088020
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine
CID 111091065
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188668
1-butan-2-yl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethylguanidine
CID 110944444
N'-(2,2-dimethyl-3-phenylpropyl)thiomorpholine-4-carboximidamide
CID 111815528

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111091110) is N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide is CC(C)(C/N=C(\N)N1CCSCC1)c1ccc2c(c1)OCCO2.I.
What is the InChIKey of N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is QXYBARGOWYRFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S.HI/c1-17(2,12-19-16(18)20-5-9-23-10-6-20)13-3-4-14-15(11-13)22-8-7-21-14;/h3-4,11H,5-10,12H2,1-2H3,(H2,18,19);1H.
What are the key properties of N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 463.39 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111091110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).